From ddff7a4cccfc37be5b3b6ced60dfff730ffb1794 Mon Sep 17 00:00:00 2001 From: David Waroquiers Date: Mon, 25 Mar 2024 15:11:03 +0100 Subject: [PATCH] Removed *.log from .gitignore. Added define.log files for the tests. --- .gitignore | 1 - .../define.log | 604 ++++++++++++++++ .../define.log | 679 ++++++++++++++++++ .../define.log | 604 ++++++++++++++++ 4 files changed, 1887 insertions(+), 1 deletion(-) create mode 100644 tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/define.log create mode 100644 tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/define.log create mode 100644 tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/define.log diff --git a/.gitignore b/.gitignore index b6e4761..484cbe0 100644 --- a/.gitignore +++ b/.gitignore @@ -56,7 +56,6 @@ coverage.xml *.pot # Django stuff: -*.log local_settings.py db.sqlite3 db.sqlite3-journal diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/define.log b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/define.log new file mode 100644 index 0000000..fcd633c --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/define.log @@ -0,0 +1,604 @@ + + define (fedora) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021 + Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe + + + 2023-05-11 15:50:22.264 + + HOST NAME = fedora + OPERATING SYSTEM = unix + STANDARD BASIS SET LIBRARY = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/basen/ + ALTERNATE BASIS SET LIBRARY = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/basold/ + LIBRARY FOR RI-J BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/jbasen/ + LIBRARY FOR RI-JK BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/jkbasen/ + LIBRARY FOR RIMP2/RICC2 SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/cbasen/ + LIBRARY FOR RIR12 BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/cabasen/ + LIBRARY FOR OEP BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/xbasen/ + STRUCTURE LIBRARY = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/structures/ + + + *********************************************************** + * * + * D E F I N E * + * * + * TURBOMOLE'S INTERACTIVE INPUT PROGRAM * + * * + * Quantum Chemistry Group University of Karlsruhe * + * * + *********************************************************** + + + FILE control ALREADY EXISTS + I WILL PLUG IN THE NEW DATA. + + DATA WILL BE TAKEN FROM control BY DEFAULT + + TITLE IS NOT DEFINED IN control + + + INPUT TITLE +dscf + + input from group '$redund_inp' : new_version= 0 + + input from group '$redund_inp' : no_weak_torsion= 0 + + input from group '$redund_inp' : iprint= 0 + + input from group '$redund_inp' : metric= 3 + + input from group '$redund_inp' : max_linkbonds= 0 + + input from group '$redund_inp' : thrzro=0.0000E+00 + + input from group '$redund_inp' : eigen_quotient=0.0000E+00 + + input from group '$redund_inp' : lower_than_eigval=0.0000E+00 + + input from group '$redund_inp' : thrloc=0.0000E+00 + + input from group '$redund_inp' : thrgrp=0.0000E+00 + + input from group '$redund_inp' : thrlin=0.0000E+00 + + input from group '$redund_inp' : flathr=0.0000E+00 + + input from group '$redund_inp' : r_flat=0.0000E+00 + + input from group '$redund_inp' : throut=0.0000E+00 + + input from group '$redund_inp' : facsub=0.0000E+00 + + input from group '$redund_inp' : dstmax=0.0000E+00 + + input from group '$redund_inp' : thrcon=0.0000E+00 + + input from group '$redund_inp' : length_diff_max=0.0000E+00 + + input from group '$redund_inp' : exact_ortho= 0 + + input from group '$redund_inp' : subunits_late= 0 + + input from group '$redund_inp' : subunits_late= 1 + + input from group '$redund_inp' : facdst=0.0000E+00 + + input from group '$redund_inp' : facdist_hybonds=0.0000E+00 + + input from group '$redund_inp' : wave_linc_linp= 1 + + input from group '$redund_inp' : wave_linc_linp= 0 + + input from group '$redund_inp' : dist_com_versus_bond_length=0.0000E+00 + + CANNOT INTERPRET SCHOENFLIES SYMBOL !!!! IN control + SYMMETRY AND GEOMETRY DATA ARE N O T TAKEN FROM DEFAULT INPUT FILE + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + SPECIFICATION OF MOLECULAR GEOMETRY ( #ATOMS=0 SYMMETRY=c1 ) + YOU MAY USE ONE OF THE FOLLOWING COMMANDS : + sy : DEFINE MOLECULAR SYMMETRY (default for eps=3d-1) + desy : DETERMINE MOLECULAR SYMMETRY AND ADJUST + COORDINATES (default for eps=1d-6) + syndi : LIKE DESY, BUT FIND ONLY GROUPS WITH NON- + DEGENERATE IRREPS (D2h AND SUBGROUPS) + susy : ADJUST COORDINATES FOR SUBGROUPS + ai : ADD ATOMIC COORDINATES INTERACTIVELY + a : ADD ATOMIC COORDINATES FROM FILE + aa : ADD ATOMIC COORDINATES IN ANGSTROEM UNITS FROM FILE + sub : SUBSTITUTE AN ATOM BY A GROUP OF ATOMS + i : INTERNAL COORDINATE MENU + ired : REDUNDANT INTERNAL COORDINATES + pbc_ired : PERIODIC REDUNDANT INTERNAL COORDINATES + red_info : DISPLAY REDUNDANT INTERNAL COORDINATES + ff : UFF-FORCEFIELD CALCULATION + m : MANIPULATE GEOMETRY + frag : Define Fragments for BSSE calculation + w : WRITE MOLECULAR COORDINATES TO FILE + r : RELOAD ATOMIC AND INTERNAL COORDINATES FROM FILE + name : CHANGE ATOMIC IDENTIFIERS + del : DELETE ATOMS + fix : FIX ATOMS + dis : DISPLAY MOLECULAR GEOMETRY + banal : CARRY OUT BOND ANALYSIS + * : TERMINATE MOLECULAR GEOMETRY SPECIFICATION + AND WRITE GEOMETRY DATA TO CONTROL FILE + + IF YOU APPEND A QUESTION MARK TO ANY COMMAND AN EXPLANATION + OF THAT COMMAND MAY BE GIVEN + +a coord + + CARTESIAN COORDINATES FOR 2 ATOMS HAVE SUCCESSFULLY + BEEN ADDED. + DEFINITIONS OF INTERNAL COORDINATES HAVE N O T BEEN READ. + SPECIFICATION OF BOND TOPOLOGY HAS N O T BEEN READ. + + SPECIFICATION OF MOLECULAR GEOMETRY ( #ATOMS=2 SYMMETRY=c1 ) + YOU MAY USE ONE OF THE FOLLOWING COMMANDS : + sy : DEFINE MOLECULAR SYMMETRY (default for eps=3d-1) + desy : DETERMINE MOLECULAR SYMMETRY AND ADJUST + COORDINATES (default for eps=1d-6) + syndi : LIKE DESY, BUT FIND ONLY GROUPS WITH NON- + DEGENERATE IRREPS (D2h AND SUBGROUPS) + susy : ADJUST COORDINATES FOR SUBGROUPS + ai : ADD ATOMIC COORDINATES INTERACTIVELY + a : ADD ATOMIC COORDINATES FROM FILE + aa : ADD ATOMIC COORDINATES IN ANGSTROEM UNITS FROM FILE + sub : SUBSTITUTE AN ATOM BY A GROUP OF ATOMS + i : INTERNAL COORDINATE MENU + ired : REDUNDANT INTERNAL COORDINATES + pbc_ired : PERIODIC REDUNDANT INTERNAL COORDINATES + red_info : DISPLAY REDUNDANT INTERNAL COORDINATES + ff : UFF-FORCEFIELD CALCULATION + m : MANIPULATE GEOMETRY + frag : Define Fragments for BSSE calculation + w : WRITE MOLECULAR COORDINATES TO FILE + r : RELOAD ATOMIC AND INTERNAL COORDINATES FROM FILE + name : CHANGE ATOMIC IDENTIFIERS + del : DELETE ATOMS + fix : FIX ATOMS + dis : DISPLAY MOLECULAR GEOMETRY + banal : CARRY OUT BOND ANALYSIS + * : TERMINATE MOLECULAR GEOMETRY SPECIFICATION + AND WRITE GEOMETRY DATA TO CONTROL FILE + + IF YOU APPEND A QUESTION MARK TO ANY COMMAND AN EXPLANATION + OF THAT COMMAND MAY BE GIVEN + +* + + YOU DID NOT YET DEFINE ANY INTERNAL COORDINATES ! + + ONLY AN INCOMPLETE SET OF -1 INTERNALS SPECIFIED + RECOMMENDATION: USE CARTESIAN COORDINATES (ENTER no BELOW) + FOR ANY OTHER ANSWER YOU RETURN TO THE PREVIOUS MENU AGAIN + + IF YOU DO NOT WANT TO USE INTERNAL COORDINATES ENTER no + +no + + GEOMETRY DATA WILL BE WRITTEN TO FILE coord + + + Keyword $frag missing in file + + + NO DEFINITION OF ATOMIC ATTRIBUTES ($atoms) IN control + + + SUPPLYING BASIS SETS TO 2 ATOMS + # + # BASIS SET LIBRARY FOR HYDROGEN + # ECPs, HONDO-BASIS SETS FROM basen AND + # FULLY OPTIMIZED BASIS SETS FROM newbas MERGED 02/6/93 + # + # abbreviation hondo refers to the version 7.0 of HONDO + # + ######################################################################## + # HF limit : E(2S) = -0.5 a.u. + ######################################################################## + # Roothaan parameters for H(2S): + # a = 0 b = 0 + ######################################################################## + # + h def-SV(P) + h def2-SV(P) + h dhf-SV(P) + h dhf-SV(P)-2c + h x2c-SV(P)all + h x2c-SV(P)all-2c + h x2c-SV(P)all-s + # HF(equiv) energy is -0.49927840571 a.u. (virial theorem = 2.000000001 + # (4s)/[2s] {31} + # H. Horn, Aug. 91 + + ============================================================================== + NOTE: Improved basis sets are available for H-Rn ("def2-bases"). + For further information type "bi". + ============================================================================== + + ATOMIC ATTRIBUTE DEFINITION MENU ( #atoms=2 #bas=2 #ecp=0 ) + + b : ASSIGN ATOMIC BASIS SETS + bb : b RESTRICTED TO BASIS SET LIBRARY + bl : LIST ATOMIC BASIS SETS ASSIGNED + bm : MODIFY DEFINITION OF ATOMIC BASIS SET + bp : SWITCH BETWEEN 5d/7f AND 6d/10f + lib : SELECT BASIS SET LIBRARY + ecp : ASSIGN EFFECTIVE CORE POTENTIALS + ecpb : ecp RESTRICTED TO BASIS SET LIBRARY + ecpi : GENERAL INFORMATION ABOUT EFFECTIVE CORE POTENTIALS + ecpl : LIST EFFECTIVE CORE POTENTIALS ASSIGNED + ecprm: REMOVE EFFECTIVE CORE POTENTIAL(S) + c : ASSIGN NUCLEAR CHARGES (IF DIFFERENT FROM DEFAULTS) + cem : ASSIGN NUCLEAR CHARGES FOR EMBEDDING + m : ASSIGN ATOMIC MASSES (IF DIFFERENT FROM DEFAULTS) + iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION + dis : DISPLAY MOLECULAR GEOMETRY + dat : DISPLAY ATOMIC ATTRIBUTES YET ESTABLISHED + h : EXPLANATION OF ATTRIBUTE DEFINITION SYNTAX + * : TERMINATE THIS SECTION AND WRITE DATA OR DATA REFERENCES TO control + GOBACK=& (TO GEOMETRY MENU !) + +b + + ENTER A SET OF ATOMS TO WHICH YOU WANT TO ASSIGN BASIS SETS + ( ATOMIC SET : all none ) + TO OUTPUT ATOMIC SET SYNTAX ENTER A QUESTION MARK ? + E.G. all dz (DZ BASIS FOR ALL ATOMS) + all sto-3g hondo (SCALED STO-3G) + 1,2,4-6 dzp (DZP BASIS FOR ATOMS 1,2,4,5,6) + "c" tz (TZ BASIS FOR ALL CARBON ATOMS) + frag1,4-6 dzp (DZP BASIS FOR ATOMS IN FRAGMENT 1,4,5,6) + ANY DISPLAY COMMAND dis MAY BE ENTERED OR YOU MAY + HIT >return< TO QUIT (GOING BACK TO MAIN MENU) + +all def-SV(P) + + SUPPLYING BASIS SETS TO 2 ATOMS + + ATOMIC ATTRIBUTE DEFINITION MENU ( #atoms=2 #bas=2 #ecp=0 ) + + b : ASSIGN ATOMIC BASIS SETS + bb : b RESTRICTED TO BASIS SET LIBRARY + bl : LIST ATOMIC BASIS SETS ASSIGNED + bm : MODIFY DEFINITION OF ATOMIC BASIS SET + bp : SWITCH BETWEEN 5d/7f AND 6d/10f + lib : SELECT BASIS SET LIBRARY + ecp : ASSIGN EFFECTIVE CORE POTENTIALS + ecpb : ecp RESTRICTED TO BASIS SET LIBRARY + ecpi : GENERAL INFORMATION ABOUT EFFECTIVE CORE POTENTIALS + ecpl : LIST EFFECTIVE CORE POTENTIALS ASSIGNED + ecprm: REMOVE EFFECTIVE CORE POTENTIAL(S) + c : ASSIGN NUCLEAR CHARGES (IF DIFFERENT FROM DEFAULTS) + cem : ASSIGN NUCLEAR CHARGES FOR EMBEDDING + m : ASSIGN ATOMIC MASSES (IF DIFFERENT FROM DEFAULTS) + iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION + dis : DISPLAY MOLECULAR GEOMETRY + dat : DISPLAY ATOMIC ATTRIBUTES YET ESTABLISHED + h : EXPLANATION OF ATTRIBUTE DEFINITION SYNTAX + * : TERMINATE THIS SECTION AND WRITE DATA OR DATA REFERENCES TO control + GOBACK=& (TO GEOMETRY MENU !) + +* + + BASIS SETS WILL BE WRITTEN TO FILE basis BY DEFAULT + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + ATOMIC COORDINATES ATOM SHELLS CHARGE PSEUDO MASS + 0.00000000 0.00000000 -0.69919867 h 2 1. 0 1.008 + 0.00000000 0.00000000 0.69919867 h 2 1. 0 1.008 + + + we will work with the 1s + + there are 1 real representations : a + + OCCUPATION NUMBER & MOLECULAR ORBITAL DEFINITION MENU + + CHOOSE COMMAND + infsao : OUTPUT SAO INFORMATION + atb : Switch for writing MOs in ASCII or binary format + eht : PROVIDE MOS && OCCUPATION NUMBERS FROM EXTENDED HUECKEL GUESS + use : SUPPLY MO INFORMATION USING DATA FROM + man : MANUAL SPECIFICATION OF OCCUPATION NUMBERS + hcore : HAMILTON CORE GUESS FOR MOS + flip : FLIP SPIN OF A SELECTED ATOM + & : MOVE BACK TO THE ATOMIC ATTRIBUTES MENU + THE COMMANDS use OR eht OR * OR q(uit) TERMINATE THIS MENU !!! + FOR EXPLANATIONS APPEND A QUESTION MARK (?) TO ANY COMMAND + +eht + + PROVIDING EHT AOS FOR THE FOLLOWING SET OF ATOMS : + 1 h 2 h + for the 1 electrons of the actual atom you have + to provide at least basis functions for the AO's : 1s 0p 0d 0f + + + DO YOU WANT THE DEFAULT PARAMETERS FOR THE EXTENDED HUECKEL CALCULATION ? + DEFAULT=y HELP=? + +y + + ENTER THE MOLECULAR CHARGE (DEFAULT=0) + +0 + + NUMBER OF ELECTRONS IN YOUR MOLECULE IS 2 + + + AUTOMATIC OCCUPATION NUMBER ASSIGNMENT ESTABLISHED ! + FOUND CLOSED SHELL SYSTEM ! + HOMO/LUMO-SEPARATION : 1.216868 + ORBITAL SYMMETRY ENERGY DEFAULT + (SHELL) TYPE OCCUPATION + 1 1a -0.64943 2 + 2 2a 0.56744 0 + + DO YOU ACCEPT THIS OCCUPATION ? DEFAULT=y + +y + + NO 'derivative' SPECIFIC KEYWORDS / DATA GROUPS HAVE BEEN FOUND + IN INPUT CONTROL FILE control + + + PROVIDING 'derivative' DEFAULT PARAMETERS ... + + NO SPECIFIC KEYWORDS / DATA GROUPS HAVE BEEN FOUND + IN INPUT CONTROL FILE control + + + PROVIDING FORCE RELAXATION DEFAULT PARAMETERS ... + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +dft + + +STATUS OF DFT_OPTIONS: + DFT is NOT used + functional b-p + gridsize m3 + + ENTER DFT-OPTION TO BE MODIFIED + + func : TO CHANGE TYPE OF FUNCTIONAL + grid : TO CHANGE GRIDSIZE + rads : TO CHANGE RADSIZE + on: TO SWITCH ON DFT + Just , q or '*' terminate this menu. +on + + +STATUS OF DFT_OPTIONS: + DFT is used + functional b-p + gridsize m3 + + ENTER DFT-OPTION TO BE MODIFIED + + func : TO CHANGE TYPE OF FUNCTIONAL + grid : TO CHANGE GRIDSIZE + rads : TO CHANGE RADSIZE + off: TO SWITCH OFF DFT + Just , q or '*' terminate this menu. +func b-p + + +STATUS OF DFT_OPTIONS: + DFT is used + functional b-p + gridsize m3 + + ENTER DFT-OPTION TO BE MODIFIED + + func : TO CHANGE TYPE OF FUNCTIONAL + grid : TO CHANGE GRIDSIZE + rads : TO CHANGE RADSIZE + off: TO SWITCH OFF DFT + Just , q or '*' terminate this menu. + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +scf + + ENTER SCF-OPTION TO BE MODIFIED + + conv : ACCURACY OF SCF-ENERGY $scfconv + thi : INTEGRAL STORAGE CRITERIA $thize $thime + ints : INTEGRAL STORAGE ALLOCATION $scfintunit + iter : MAXIMUM NUMBER OF ITERATIONS $scfiterlimit + diis : DIIS CONVERGENCE ACCELERATION $scfdiis + damp : OPTIONS FOR DAMPING $scfdamp + shift : SHIFTING OF ORBITALS $scforbitalshift + order : ORDERING OF ORBITALS $scforbitalorder + fermi : THERMAL SMEARING OF OCC. NUMBERS $fermi + pdiag : PREDIAGONALIZATION $prediag + soghf : SPIN ORBIT GENERALIZED SCF $soghf + x2c : EXACT 2C HAMILTONIAN $rx2c + rlocal : DLU SCHEME FOR X2C $rlocal + finnuc : FINITE NUCLEUS MODEL $finnuc + rsym : RELATIVISTIC SYMMETRY $rsym + snso : SCREENED NUCLEAR SPIN ORBIT $snso + pcc : X2C pcicture-change correction $pcc + +iter + + CURRENT VALUE FOR MAXIMUM NUMBER OF SCF-ITERATIONS : 30 + + ENTER NEW VALUE FOR MAXIMUM NUMBER OF SCF-ITERATIONS + DEFAULT= 30 + +200 + + ENTER SCF-OPTION TO BE MODIFIED + + conv : ACCURACY OF SCF-ENERGY $scfconv + thi : INTEGRAL STORAGE CRITERIA $thize $thime + ints : INTEGRAL STORAGE ALLOCATION $scfintunit + iter : MAXIMUM NUMBER OF ITERATIONS $scfiterlimit + diis : DIIS CONVERGENCE ACCELERATION $scfdiis + damp : OPTIONS FOR DAMPING $scfdamp + shift : SHIFTING OF ORBITALS $scforbitalshift + order : ORDERING OF ORBITALS $scforbitalorder + fermi : THERMAL SMEARING OF OCC. NUMBERS $fermi + pdiag : PREDIAGONALIZATION $prediag + soghf : SPIN ORBIT GENERALIZED SCF $soghf + x2c : EXACT 2C HAMILTONIAN $rx2c + rlocal : DLU SCHEME FOR X2C $rlocal + finnuc : FINITE NUCLEUS MODEL $finnuc + rsym : RELATIVISTIC SYMMETRY $rsym + snso : SCREENED NUCLEAR SPIN ORBIT $snso + pcc : X2C pcicture-change correction $pcc + + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +* + + *********************************************************** + * * + * e n d o f * + * D E F I N E * + * * + *********************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.05 seconds + ------------------------------------------------------------------------ + + **** define : all done **** + + + 2023-05-11 15:50:22.312 + + define ended normally diff --git a/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/define.log b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/define.log new file mode 100644 index 0000000..79892b9 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/define.log @@ -0,0 +1,679 @@ + + define (fedora) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021 + Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe + + + 2023-05-11 12:14:21.926 + + HOST NAME = fedora + OPERATING SYSTEM = unix + STANDARD BASIS SET LIBRARY = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/basen/ + ALTERNATE BASIS SET LIBRARY = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/basold/ + LIBRARY FOR RI-J BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/jbasen/ + LIBRARY FOR RI-JK BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/jkbasen/ + LIBRARY FOR RIMP2/RICC2 SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/cbasen/ + LIBRARY FOR RIR12 BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/cabasen/ + LIBRARY FOR OEP BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/xbasen/ + STRUCTURE LIBRARY = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/structures/ + + + *********************************************************** + * * + * D E F I N E * + * * + * TURBOMOLE'S INTERACTIVE INPUT PROGRAM * + * * + * Quantum Chemistry Group University of Karlsruhe * + * * + *********************************************************** + + + FILE control ALREADY EXISTS + I WILL PLUG IN THE NEW DATA. + + DATA WILL BE TAKEN FROM control BY DEFAULT + + TITLE IS NOT DEFINED IN control + + + INPUT TITLE +ridft + + input from group '$redund_inp' : new_version= 0 + + input from group '$redund_inp' : no_weak_torsion= 0 + + input from group '$redund_inp' : iprint= 0 + + input from group '$redund_inp' : metric= 3 + + input from group '$redund_inp' : max_linkbonds= 0 + + input from group '$redund_inp' : thrzro=0.0000E+00 + + input from group '$redund_inp' : eigen_quotient=0.0000E+00 + + input from group '$redund_inp' : lower_than_eigval=0.0000E+00 + + input from group '$redund_inp' : thrloc=0.0000E+00 + + input from group '$redund_inp' : thrgrp=0.0000E+00 + + input from group '$redund_inp' : thrlin=0.0000E+00 + + input from group '$redund_inp' : flathr=0.0000E+00 + + input from group '$redund_inp' : r_flat=0.0000E+00 + + input from group '$redund_inp' : throut=0.0000E+00 + + input from group '$redund_inp' : facsub=0.0000E+00 + + input from group '$redund_inp' : dstmax=0.0000E+00 + + input from group '$redund_inp' : thrcon=0.0000E+00 + + input from group '$redund_inp' : length_diff_max=0.0000E+00 + + input from group '$redund_inp' : exact_ortho= 0 + + input from group '$redund_inp' : subunits_late= 0 + + input from group '$redund_inp' : subunits_late= 1 + + input from group '$redund_inp' : facdst=0.0000E+00 + + input from group '$redund_inp' : facdist_hybonds=0.0000E+00 + + input from group '$redund_inp' : wave_linc_linp= 1 + + input from group '$redund_inp' : wave_linc_linp= 0 + + input from group '$redund_inp' : dist_com_versus_bond_length=0.0000E+00 + + CANNOT INTERPRET SCHOENFLIES SYMBOL !!!! IN control + SYMMETRY AND GEOMETRY DATA ARE N O T TAKEN FROM DEFAULT INPUT FILE + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + SPECIFICATION OF MOLECULAR GEOMETRY ( #ATOMS=0 SYMMETRY=c1 ) + YOU MAY USE ONE OF THE FOLLOWING COMMANDS : + sy : DEFINE MOLECULAR SYMMETRY (default for eps=3d-1) + desy : DETERMINE MOLECULAR SYMMETRY AND ADJUST + COORDINATES (default for eps=1d-6) + syndi : LIKE DESY, BUT FIND ONLY GROUPS WITH NON- + DEGENERATE IRREPS (D2h AND SUBGROUPS) + susy : ADJUST COORDINATES FOR SUBGROUPS + ai : ADD ATOMIC COORDINATES INTERACTIVELY + a : ADD ATOMIC COORDINATES FROM FILE + aa : ADD ATOMIC COORDINATES IN ANGSTROEM UNITS FROM FILE + sub : SUBSTITUTE AN ATOM BY A GROUP OF ATOMS + i : INTERNAL COORDINATE MENU + ired : REDUNDANT INTERNAL COORDINATES + pbc_ired : PERIODIC REDUNDANT INTERNAL COORDINATES + red_info : DISPLAY REDUNDANT INTERNAL COORDINATES + ff : UFF-FORCEFIELD CALCULATION + m : MANIPULATE GEOMETRY + frag : Define Fragments for BSSE calculation + w : WRITE MOLECULAR COORDINATES TO FILE + r : RELOAD ATOMIC AND INTERNAL COORDINATES FROM FILE + name : CHANGE ATOMIC IDENTIFIERS + del : DELETE ATOMS + fix : FIX ATOMS + dis : DISPLAY MOLECULAR GEOMETRY + banal : CARRY OUT BOND ANALYSIS + * : TERMINATE MOLECULAR GEOMETRY SPECIFICATION + AND WRITE GEOMETRY DATA TO CONTROL FILE + + IF YOU APPEND A QUESTION MARK TO ANY COMMAND AN EXPLANATION + OF THAT COMMAND MAY BE GIVEN + +a coord + + CARTESIAN COORDINATES FOR 2 ATOMS HAVE SUCCESSFULLY + BEEN ADDED. + DEFINITIONS OF INTERNAL COORDINATES HAVE N O T BEEN READ. + SPECIFICATION OF BOND TOPOLOGY HAS N O T BEEN READ. + + SPECIFICATION OF MOLECULAR GEOMETRY ( #ATOMS=2 SYMMETRY=c1 ) + YOU MAY USE ONE OF THE FOLLOWING COMMANDS : + sy : DEFINE MOLECULAR SYMMETRY (default for eps=3d-1) + desy : DETERMINE MOLECULAR SYMMETRY AND ADJUST + COORDINATES (default for eps=1d-6) + syndi : LIKE DESY, BUT FIND ONLY GROUPS WITH NON- + DEGENERATE IRREPS (D2h AND SUBGROUPS) + susy : ADJUST COORDINATES FOR SUBGROUPS + ai : ADD ATOMIC COORDINATES INTERACTIVELY + a : ADD ATOMIC COORDINATES FROM FILE + aa : ADD ATOMIC COORDINATES IN ANGSTROEM UNITS FROM FILE + sub : SUBSTITUTE AN ATOM BY A GROUP OF ATOMS + i : INTERNAL COORDINATE MENU + ired : REDUNDANT INTERNAL COORDINATES + pbc_ired : PERIODIC REDUNDANT INTERNAL COORDINATES + red_info : DISPLAY REDUNDANT INTERNAL COORDINATES + ff : UFF-FORCEFIELD CALCULATION + m : MANIPULATE GEOMETRY + frag : Define Fragments for BSSE calculation + w : WRITE MOLECULAR COORDINATES TO FILE + r : RELOAD ATOMIC AND INTERNAL COORDINATES FROM FILE + name : CHANGE ATOMIC IDENTIFIERS + del : DELETE ATOMS + fix : FIX ATOMS + dis : DISPLAY MOLECULAR GEOMETRY + banal : CARRY OUT BOND ANALYSIS + * : TERMINATE MOLECULAR GEOMETRY SPECIFICATION + AND WRITE GEOMETRY DATA TO CONTROL FILE + + IF YOU APPEND A QUESTION MARK TO ANY COMMAND AN EXPLANATION + OF THAT COMMAND MAY BE GIVEN + +* + + YOU DID NOT YET DEFINE ANY INTERNAL COORDINATES ! + + ONLY AN INCOMPLETE SET OF -1 INTERNALS SPECIFIED + RECOMMENDATION: USE CARTESIAN COORDINATES (ENTER no BELOW) + FOR ANY OTHER ANSWER YOU RETURN TO THE PREVIOUS MENU AGAIN + + IF YOU DO NOT WANT TO USE INTERNAL COORDINATES ENTER no + +no + + GEOMETRY DATA WILL BE WRITTEN TO FILE coord + + + Keyword $frag missing in file + + + NO DEFINITION OF ATOMIC ATTRIBUTES ($atoms) IN control + + + SUPPLYING BASIS SETS TO 2 ATOMS + # + # BASIS SET LIBRARY FOR HYDROGEN + # ECPs, HONDO-BASIS SETS FROM basen AND + # FULLY OPTIMIZED BASIS SETS FROM newbas MERGED 02/6/93 + # + # abbreviation hondo refers to the version 7.0 of HONDO + # + ######################################################################## + # HF limit : E(2S) = -0.5 a.u. + ######################################################################## + # Roothaan parameters for H(2S): + # a = 0 b = 0 + ######################################################################## + # + h def-SV(P) + h def2-SV(P) + h dhf-SV(P) + h dhf-SV(P)-2c + h x2c-SV(P)all + h x2c-SV(P)all-2c + h x2c-SV(P)all-s + # HF(equiv) energy is -0.49927840571 a.u. (virial theorem = 2.000000001 + # (4s)/[2s] {31} + # H. Horn, Aug. 91 + + ============================================================================== + NOTE: Improved basis sets are available for H-Rn ("def2-bases"). + For further information type "bi". + ============================================================================== + + ATOMIC ATTRIBUTE DEFINITION MENU ( #atoms=2 #bas=2 #ecp=0 ) + + b : ASSIGN ATOMIC BASIS SETS + bb : b RESTRICTED TO BASIS SET LIBRARY + bl : LIST ATOMIC BASIS SETS ASSIGNED + bm : MODIFY DEFINITION OF ATOMIC BASIS SET + bp : SWITCH BETWEEN 5d/7f AND 6d/10f + lib : SELECT BASIS SET LIBRARY + ecp : ASSIGN EFFECTIVE CORE POTENTIALS + ecpb : ecp RESTRICTED TO BASIS SET LIBRARY + ecpi : GENERAL INFORMATION ABOUT EFFECTIVE CORE POTENTIALS + ecpl : LIST EFFECTIVE CORE POTENTIALS ASSIGNED + ecprm: REMOVE EFFECTIVE CORE POTENTIAL(S) + c : ASSIGN NUCLEAR CHARGES (IF DIFFERENT FROM DEFAULTS) + cem : ASSIGN NUCLEAR CHARGES FOR EMBEDDING + m : ASSIGN ATOMIC MASSES (IF DIFFERENT FROM DEFAULTS) + iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION + dis : DISPLAY MOLECULAR GEOMETRY + dat : DISPLAY ATOMIC ATTRIBUTES YET ESTABLISHED + h : EXPLANATION OF ATTRIBUTE DEFINITION SYNTAX + * : TERMINATE THIS SECTION AND WRITE DATA OR DATA REFERENCES TO control + GOBACK=& (TO GEOMETRY MENU !) + +b + + ENTER A SET OF ATOMS TO WHICH YOU WANT TO ASSIGN BASIS SETS + ( ATOMIC SET : all none ) + TO OUTPUT ATOMIC SET SYNTAX ENTER A QUESTION MARK ? + E.G. all dz (DZ BASIS FOR ALL ATOMS) + all sto-3g hondo (SCALED STO-3G) + 1,2,4-6 dzp (DZP BASIS FOR ATOMS 1,2,4,5,6) + "c" tz (TZ BASIS FOR ALL CARBON ATOMS) + frag1,4-6 dzp (DZP BASIS FOR ATOMS IN FRAGMENT 1,4,5,6) + ANY DISPLAY COMMAND dis MAY BE ENTERED OR YOU MAY + HIT >return< TO QUIT (GOING BACK TO MAIN MENU) + +all def-SV(P) + + SUPPLYING BASIS SETS TO 2 ATOMS + + ATOMIC ATTRIBUTE DEFINITION MENU ( #atoms=2 #bas=2 #ecp=0 ) + + b : ASSIGN ATOMIC BASIS SETS + bb : b RESTRICTED TO BASIS SET LIBRARY + bl : LIST ATOMIC BASIS SETS ASSIGNED + bm : MODIFY DEFINITION OF ATOMIC BASIS SET + bp : SWITCH BETWEEN 5d/7f AND 6d/10f + lib : SELECT BASIS SET LIBRARY + ecp : ASSIGN EFFECTIVE CORE POTENTIALS + ecpb : ecp RESTRICTED TO BASIS SET LIBRARY + ecpi : GENERAL INFORMATION ABOUT EFFECTIVE CORE POTENTIALS + ecpl : LIST EFFECTIVE CORE POTENTIALS ASSIGNED + ecprm: REMOVE EFFECTIVE CORE POTENTIAL(S) + c : ASSIGN NUCLEAR CHARGES (IF DIFFERENT FROM DEFAULTS) + cem : ASSIGN NUCLEAR CHARGES FOR EMBEDDING + m : ASSIGN ATOMIC MASSES (IF DIFFERENT FROM DEFAULTS) + iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION + dis : DISPLAY MOLECULAR GEOMETRY + dat : DISPLAY ATOMIC ATTRIBUTES YET ESTABLISHED + h : EXPLANATION OF ATTRIBUTE DEFINITION SYNTAX + * : TERMINATE THIS SECTION AND WRITE DATA OR DATA REFERENCES TO control + GOBACK=& (TO GEOMETRY MENU !) + +* + + BASIS SETS WILL BE WRITTEN TO FILE basis BY DEFAULT + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + ATOMIC COORDINATES ATOM SHELLS CHARGE PSEUDO MASS + 0.00000000 0.00000000 -0.69919867 h 2 1. 0 1.008 + 0.00000000 0.00000000 0.69919867 h 2 1. 0 1.008 + + + we will work with the 1s + + there are 1 real representations : a + + OCCUPATION NUMBER & MOLECULAR ORBITAL DEFINITION MENU + + CHOOSE COMMAND + infsao : OUTPUT SAO INFORMATION + atb : Switch for writing MOs in ASCII or binary format + eht : PROVIDE MOS && OCCUPATION NUMBERS FROM EXTENDED HUECKEL GUESS + use : SUPPLY MO INFORMATION USING DATA FROM + man : MANUAL SPECIFICATION OF OCCUPATION NUMBERS + hcore : HAMILTON CORE GUESS FOR MOS + flip : FLIP SPIN OF A SELECTED ATOM + & : MOVE BACK TO THE ATOMIC ATTRIBUTES MENU + THE COMMANDS use OR eht OR * OR q(uit) TERMINATE THIS MENU !!! + FOR EXPLANATIONS APPEND A QUESTION MARK (?) TO ANY COMMAND + +eht + + PROVIDING EHT AOS FOR THE FOLLOWING SET OF ATOMS : + 1 h 2 h + for the 1 electrons of the actual atom you have + to provide at least basis functions for the AO's : 1s 0p 0d 0f + + + DO YOU WANT THE DEFAULT PARAMETERS FOR THE EXTENDED HUECKEL CALCULATION ? + DEFAULT=y HELP=? + +y + + ENTER THE MOLECULAR CHARGE (DEFAULT=0) + +0 + + NUMBER OF ELECTRONS IN YOUR MOLECULE IS 2 + + + AUTOMATIC OCCUPATION NUMBER ASSIGNMENT ESTABLISHED ! + FOUND CLOSED SHELL SYSTEM ! + HOMO/LUMO-SEPARATION : 1.216868 + ORBITAL SYMMETRY ENERGY DEFAULT + (SHELL) TYPE OCCUPATION + 1 1a -0.64943 2 + 2 2a 0.56744 0 + + DO YOU ACCEPT THIS OCCUPATION ? DEFAULT=y + +y + + NO 'derivative' SPECIFIC KEYWORDS / DATA GROUPS HAVE BEEN FOUND + IN INPUT CONTROL FILE control + + + PROVIDING 'derivative' DEFAULT PARAMETERS ... + + NO SPECIFIC KEYWORDS / DATA GROUPS HAVE BEEN FOUND + IN INPUT CONTROL FILE control + + + PROVIDING FORCE RELAXATION DEFAULT PARAMETERS ... + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +dft + + +STATUS OF DFT_OPTIONS: + DFT is NOT used + functional b-p + gridsize m3 + + ENTER DFT-OPTION TO BE MODIFIED + + func : TO CHANGE TYPE OF FUNCTIONAL + grid : TO CHANGE GRIDSIZE + rads : TO CHANGE RADSIZE + on: TO SWITCH ON DFT + Just , q or '*' terminate this menu. +on + + +STATUS OF DFT_OPTIONS: + DFT is used + functional b-p + gridsize m3 + + ENTER DFT-OPTION TO BE MODIFIED + + func : TO CHANGE TYPE OF FUNCTIONAL + grid : TO CHANGE GRIDSIZE + rads : TO CHANGE RADSIZE + off: TO SWITCH OFF DFT + Just , q or '*' terminate this menu. +func b-p + + +STATUS OF DFT_OPTIONS: + DFT is used + functional b-p + gridsize m3 + + ENTER DFT-OPTION TO BE MODIFIED + + func : TO CHANGE TYPE OF FUNCTIONAL + grid : TO CHANGE GRIDSIZE + rads : TO CHANGE RADSIZE + off: TO SWITCH OFF DFT + Just , q or '*' terminate this menu. + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +scf + + ENTER SCF-OPTION TO BE MODIFIED + + conv : ACCURACY OF SCF-ENERGY $scfconv + thi : INTEGRAL STORAGE CRITERIA $thize $thime + ints : INTEGRAL STORAGE ALLOCATION $scfintunit + iter : MAXIMUM NUMBER OF ITERATIONS $scfiterlimit + diis : DIIS CONVERGENCE ACCELERATION $scfdiis + damp : OPTIONS FOR DAMPING $scfdamp + shift : SHIFTING OF ORBITALS $scforbitalshift + order : ORDERING OF ORBITALS $scforbitalorder + fermi : THERMAL SMEARING OF OCC. NUMBERS $fermi + pdiag : PREDIAGONALIZATION $prediag + soghf : SPIN ORBIT GENERALIZED SCF $soghf + x2c : EXACT 2C HAMILTONIAN $rx2c + rlocal : DLU SCHEME FOR X2C $rlocal + finnuc : FINITE NUCLEUS MODEL $finnuc + rsym : RELATIVISTIC SYMMETRY $rsym + snso : SCREENED NUCLEAR SPIN ORBIT $snso + pcc : X2C pcicture-change correction $pcc + +iter + + CURRENT VALUE FOR MAXIMUM NUMBER OF SCF-ITERATIONS : 30 + + ENTER NEW VALUE FOR MAXIMUM NUMBER OF SCF-ITERATIONS + DEFAULT= 30 + +200 + + ENTER SCF-OPTION TO BE MODIFIED + + conv : ACCURACY OF SCF-ENERGY $scfconv + thi : INTEGRAL STORAGE CRITERIA $thize $thime + ints : INTEGRAL STORAGE ALLOCATION $scfintunit + iter : MAXIMUM NUMBER OF ITERATIONS $scfiterlimit + diis : DIIS CONVERGENCE ACCELERATION $scfdiis + damp : OPTIONS FOR DAMPING $scfdamp + shift : SHIFTING OF ORBITALS $scforbitalshift + order : ORDERING OF ORBITALS $scforbitalorder + fermi : THERMAL SMEARING OF OCC. NUMBERS $fermi + pdiag : PREDIAGONALIZATION $prediag + soghf : SPIN ORBIT GENERALIZED SCF $soghf + x2c : EXACT 2C HAMILTONIAN $rx2c + rlocal : DLU SCHEME FOR X2C $rlocal + finnuc : FINITE NUCLEUS MODEL $finnuc + rsym : RELATIVISTIC SYMMETRY $rsym + snso : SCREENED NUCLEAR SPIN ORBIT $snso + pcc : X2C pcicture-change correction $pcc + + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +ri + + +STATUS OF RI-OPTIONS: + RI IS NOT USED + Memory for RI: 500 Mb + Filename for auxbasis: auxbasis + + ENTER RI-OPTION TO BE MODIFIED + m: CHANGE MEMORY FOR RI + f: CHANGE FILENAME + jbas: ASSIGN AUXILIARY RI-J BASIS SETS + on: TO SWITCH ON RI + Use , q, end, or '*' to leave this menu +on + + NO DEFINITION OF BASIS SETS ($jbas) IN control + TRY TO OBTAIN BASIS SETS FROM LIBRARY ! + + Keyword $jbas missing in file + + # + #AUXILIARY BASIS SET FOR H + # + # + h def-SV(P) + # h (4s2p)/ [2s1p] {31/2} + # RI-J atom energy: -.49894769238 dev(DFT): 0.005 mH + # RI-J H2 energy: -1.16963970457 dev(DFT): 0.024 mH + + +STATUS OF RI-OPTIONS: + RI IS USED + Memory for RI: 500 Mb + Filename for auxbasis: auxbasis + + ENTER RI-OPTION TO BE MODIFIED + m: CHANGE MEMORY FOR RI + f: CHANGE FILENAME + jbas: ASSIGN AUXILIARY RI-J BASIS SETS + off: TO SWITCH OFF RI + Use , q, end, or '*' to leave this menu + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +* + + *********************************************************** + * * + * e n d o f * + * D E F I N E * + * * + *********************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.05 seconds + ------------------------------------------------------------------------ + + **** define : all done **** + + + 2023-05-11 12:14:21.978 + + define ended normally diff --git a/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/define.log b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/define.log new file mode 100644 index 0000000..4880477 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/define.log @@ -0,0 +1,604 @@ + + define (fedora) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021 + Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe + + + 2023-05-11 14:44:35.482 + + HOST NAME = fedora + OPERATING SYSTEM = unix + STANDARD BASIS SET LIBRARY = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/basen/ + ALTERNATE BASIS SET LIBRARY = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/basold/ + LIBRARY FOR RI-J BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/jbasen/ + LIBRARY FOR RI-JK BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/jkbasen/ + LIBRARY FOR RIMP2/RICC2 SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/cbasen/ + LIBRARY FOR RIR12 BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/cabasen/ + LIBRARY FOR OEP BASIS SETS = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/xbasen/ + STRUCTURE LIBRARY = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbomole76/structures/ + + + *********************************************************** + * * + * D E F I N E * + * * + * TURBOMOLE'S INTERACTIVE INPUT PROGRAM * + * * + * Quantum Chemistry Group University of Karlsruhe * + * * + *********************************************************** + + + FILE control ALREADY EXISTS + I WILL PLUG IN THE NEW DATA. + + DATA WILL BE TAKEN FROM control BY DEFAULT + + TITLE IS NOT DEFINED IN control + + + INPUT TITLE +dscf + + input from group '$redund_inp' : new_version= 0 + + input from group '$redund_inp' : no_weak_torsion= 0 + + input from group '$redund_inp' : iprint= 0 + + input from group '$redund_inp' : metric= 3 + + input from group '$redund_inp' : max_linkbonds= 0 + + input from group '$redund_inp' : thrzro=0.0000E+00 + + input from group '$redund_inp' : eigen_quotient=0.0000E+00 + + input from group '$redund_inp' : lower_than_eigval=0.0000E+00 + + input from group '$redund_inp' : thrloc=0.0000E+00 + + input from group '$redund_inp' : thrgrp=0.0000E+00 + + input from group '$redund_inp' : thrlin=0.0000E+00 + + input from group '$redund_inp' : flathr=0.0000E+00 + + input from group '$redund_inp' : r_flat=0.0000E+00 + + input from group '$redund_inp' : throut=0.0000E+00 + + input from group '$redund_inp' : facsub=0.0000E+00 + + input from group '$redund_inp' : dstmax=0.0000E+00 + + input from group '$redund_inp' : thrcon=0.0000E+00 + + input from group '$redund_inp' : length_diff_max=0.0000E+00 + + input from group '$redund_inp' : exact_ortho= 0 + + input from group '$redund_inp' : subunits_late= 0 + + input from group '$redund_inp' : subunits_late= 1 + + input from group '$redund_inp' : facdst=0.0000E+00 + + input from group '$redund_inp' : facdist_hybonds=0.0000E+00 + + input from group '$redund_inp' : wave_linc_linp= 1 + + input from group '$redund_inp' : wave_linc_linp= 0 + + input from group '$redund_inp' : dist_com_versus_bond_length=0.0000E+00 + + CANNOT INTERPRET SCHOENFLIES SYMBOL !!!! IN control + SYMMETRY AND GEOMETRY DATA ARE N O T TAKEN FROM DEFAULT INPUT FILE + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + SPECIFICATION OF MOLECULAR GEOMETRY ( #ATOMS=0 SYMMETRY=c1 ) + YOU MAY USE ONE OF THE FOLLOWING COMMANDS : + sy : DEFINE MOLECULAR SYMMETRY (default for eps=3d-1) + desy : DETERMINE MOLECULAR SYMMETRY AND ADJUST + COORDINATES (default for eps=1d-6) + syndi : LIKE DESY, BUT FIND ONLY GROUPS WITH NON- + DEGENERATE IRREPS (D2h AND SUBGROUPS) + susy : ADJUST COORDINATES FOR SUBGROUPS + ai : ADD ATOMIC COORDINATES INTERACTIVELY + a : ADD ATOMIC COORDINATES FROM FILE + aa : ADD ATOMIC COORDINATES IN ANGSTROEM UNITS FROM FILE + sub : SUBSTITUTE AN ATOM BY A GROUP OF ATOMS + i : INTERNAL COORDINATE MENU + ired : REDUNDANT INTERNAL COORDINATES + pbc_ired : PERIODIC REDUNDANT INTERNAL COORDINATES + red_info : DISPLAY REDUNDANT INTERNAL COORDINATES + ff : UFF-FORCEFIELD CALCULATION + m : MANIPULATE GEOMETRY + frag : Define Fragments for BSSE calculation + w : WRITE MOLECULAR COORDINATES TO FILE + r : RELOAD ATOMIC AND INTERNAL COORDINATES FROM FILE + name : CHANGE ATOMIC IDENTIFIERS + del : DELETE ATOMS + fix : FIX ATOMS + dis : DISPLAY MOLECULAR GEOMETRY + banal : CARRY OUT BOND ANALYSIS + * : TERMINATE MOLECULAR GEOMETRY SPECIFICATION + AND WRITE GEOMETRY DATA TO CONTROL FILE + + IF YOU APPEND A QUESTION MARK TO ANY COMMAND AN EXPLANATION + OF THAT COMMAND MAY BE GIVEN + +a coord + + CARTESIAN COORDINATES FOR 2 ATOMS HAVE SUCCESSFULLY + BEEN ADDED. + DEFINITIONS OF INTERNAL COORDINATES HAVE N O T BEEN READ. + SPECIFICATION OF BOND TOPOLOGY HAS N O T BEEN READ. + + SPECIFICATION OF MOLECULAR GEOMETRY ( #ATOMS=2 SYMMETRY=c1 ) + YOU MAY USE ONE OF THE FOLLOWING COMMANDS : + sy : DEFINE MOLECULAR SYMMETRY (default for eps=3d-1) + desy : DETERMINE MOLECULAR SYMMETRY AND ADJUST + COORDINATES (default for eps=1d-6) + syndi : LIKE DESY, BUT FIND ONLY GROUPS WITH NON- + DEGENERATE IRREPS (D2h AND SUBGROUPS) + susy : ADJUST COORDINATES FOR SUBGROUPS + ai : ADD ATOMIC COORDINATES INTERACTIVELY + a : ADD ATOMIC COORDINATES FROM FILE + aa : ADD ATOMIC COORDINATES IN ANGSTROEM UNITS FROM FILE + sub : SUBSTITUTE AN ATOM BY A GROUP OF ATOMS + i : INTERNAL COORDINATE MENU + ired : REDUNDANT INTERNAL COORDINATES + pbc_ired : PERIODIC REDUNDANT INTERNAL COORDINATES + red_info : DISPLAY REDUNDANT INTERNAL COORDINATES + ff : UFF-FORCEFIELD CALCULATION + m : MANIPULATE GEOMETRY + frag : Define Fragments for BSSE calculation + w : WRITE MOLECULAR COORDINATES TO FILE + r : RELOAD ATOMIC AND INTERNAL COORDINATES FROM FILE + name : CHANGE ATOMIC IDENTIFIERS + del : DELETE ATOMS + fix : FIX ATOMS + dis : DISPLAY MOLECULAR GEOMETRY + banal : CARRY OUT BOND ANALYSIS +* + * : TERMINATE MOLECULAR GEOMETRY SPECIFICATION + AND WRITE GEOMETRY DATA TO CONTROL FILE + + IF YOU APPEND A QUESTION MARK TO ANY COMMAND AN EXPLANATION + OF THAT COMMAND MAY BE GIVEN + + + YOU DID NOT YET DEFINE ANY INTERNAL COORDINATES ! + + ONLY AN INCOMPLETE SET OF -1 INTERNALS SPECIFIED + RECOMMENDATION: USE CARTESIAN COORDINATES (ENTER no BELOW) + FOR ANY OTHER ANSWER YOU RETURN TO THE PREVIOUS MENU AGAIN + + IF YOU DO NOT WANT TO USE INTERNAL COORDINATES ENTER no + +no + + GEOMETRY DATA WILL BE WRITTEN TO FILE coord + + + Keyword $frag missing in file + + + NO DEFINITION OF ATOMIC ATTRIBUTES ($atoms) IN control + + + SUPPLYING BASIS SETS TO 2 ATOMS + # + # BASIS SET LIBRARY FOR HYDROGEN + # ECPs, HONDO-BASIS SETS FROM basen AND + # FULLY OPTIMIZED BASIS SETS FROM newbas MERGED 02/6/93 + # + # abbreviation hondo refers to the version 7.0 of HONDO + # + ######################################################################## + # HF limit : E(2S) = -0.5 a.u. + ######################################################################## + # Roothaan parameters for H(2S): + # a = 0 b = 0 + ######################################################################## + # + h def-SV(P) + h def2-SV(P) + h dhf-SV(P) + h dhf-SV(P)-2c + h x2c-SV(P)all + h x2c-SV(P)all-2c + h x2c-SV(P)all-s + # HF(equiv) energy is -0.49927840571 a.u. (virial theorem = 2.000000001 + # (4s)/[2s] {31} + # H. Horn, Aug. 91 + + ============================================================================== + NOTE: Improved basis sets are available for H-Rn ("def2-bases"). + For further information type "bi". + ============================================================================== + + ATOMIC ATTRIBUTE DEFINITION MENU ( #atoms=2 #bas=2 #ecp=0 ) + + b : ASSIGN ATOMIC BASIS SETS + bb : b RESTRICTED TO BASIS SET LIBRARY + bl : LIST ATOMIC BASIS SETS ASSIGNED + bm : MODIFY DEFINITION OF ATOMIC BASIS SET + bp : SWITCH BETWEEN 5d/7f AND 6d/10f + lib : SELECT BASIS SET LIBRARY + ecp : ASSIGN EFFECTIVE CORE POTENTIALS + ecpb : ecp RESTRICTED TO BASIS SET LIBRARY + ecpi : GENERAL INFORMATION ABOUT EFFECTIVE CORE POTENTIALS + ecpl : LIST EFFECTIVE CORE POTENTIALS ASSIGNED + ecprm: REMOVE EFFECTIVE CORE POTENTIAL(S) + c : ASSIGN NUCLEAR CHARGES (IF DIFFERENT FROM DEFAULTS) + cem : ASSIGN NUCLEAR CHARGES FOR EMBEDDING + m : ASSIGN ATOMIC MASSES (IF DIFFERENT FROM DEFAULTS) + iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION + dis : DISPLAY MOLECULAR GEOMETRY + dat : DISPLAY ATOMIC ATTRIBUTES YET ESTABLISHED + h : EXPLANATION OF ATTRIBUTE DEFINITION SYNTAX + * : TERMINATE THIS SECTION AND WRITE DATA OR DATA REFERENCES TO control + GOBACK=& (TO GEOMETRY MENU !) + +b + + ENTER A SET OF ATOMS TO WHICH YOU WANT TO ASSIGN BASIS SETS + ( ATOMIC SET : all none ) + TO OUTPUT ATOMIC SET SYNTAX ENTER A QUESTION MARK ? + E.G. all dz (DZ BASIS FOR ALL ATOMS) + all sto-3g hondo (SCALED STO-3G) + 1,2,4-6 dzp (DZP BASIS FOR ATOMS 1,2,4,5,6) + "c" tz (TZ BASIS FOR ALL CARBON ATOMS) + frag1,4-6 dzp (DZP BASIS FOR ATOMS IN FRAGMENT 1,4,5,6) + ANY DISPLAY COMMAND dis MAY BE ENTERED OR YOU MAY + HIT >return< TO QUIT (GOING BACK TO MAIN MENU) + +all def-SV(P) + + SUPPLYING BASIS SETS TO 2 ATOMS + + ATOMIC ATTRIBUTE DEFINITION MENU ( #atoms=2 #bas=2 #ecp=0 ) + + b : ASSIGN ATOMIC BASIS SETS + bb : b RESTRICTED TO BASIS SET LIBRARY + bl : LIST ATOMIC BASIS SETS ASSIGNED + bm : MODIFY DEFINITION OF ATOMIC BASIS SET + bp : SWITCH BETWEEN 5d/7f AND 6d/10f + lib : SELECT BASIS SET LIBRARY + ecp : ASSIGN EFFECTIVE CORE POTENTIALS + ecpb : ecp RESTRICTED TO BASIS SET LIBRARY + ecpi : GENERAL INFORMATION ABOUT EFFECTIVE CORE POTENTIALS + ecpl : LIST EFFECTIVE CORE POTENTIALS ASSIGNED + ecprm: REMOVE EFFECTIVE CORE POTENTIAL(S) + c : ASSIGN NUCLEAR CHARGES (IF DIFFERENT FROM DEFAULTS) + cem : ASSIGN NUCLEAR CHARGES FOR EMBEDDING + m : ASSIGN ATOMIC MASSES (IF DIFFERENT FROM DEFAULTS) + iso : ASSIGN ISOTOPE FOR NUCLEAR COUPLING CALCULATION + dis : DISPLAY MOLECULAR GEOMETRY + dat : DISPLAY ATOMIC ATTRIBUTES YET ESTABLISHED + h : EXPLANATION OF ATTRIBUTE DEFINITION SYNTAX + * : TERMINATE THIS SECTION AND WRITE DATA OR DATA REFERENCES TO control + GOBACK=& (TO GEOMETRY MENU !) + +* + + BASIS SETS WILL BE WRITTEN TO FILE basis BY DEFAULT + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + ATOMIC COORDINATES ATOM SHELLS CHARGE PSEUDO MASS + 0.00000000 0.00000000 -0.69919867 h 2 1. 0 1.008 + 0.00000000 0.00000000 0.69919867 h 2 1. 0 1.008 + + + we will work with the 1s + + there are 1 real representations : a + + OCCUPATION NUMBER & MOLECULAR ORBITAL DEFINITION MENU + + CHOOSE COMMAND + infsao : OUTPUT SAO INFORMATION + atb : Switch for writing MOs in ASCII or binary format + eht : PROVIDE MOS && OCCUPATION NUMBERS FROM EXTENDED HUECKEL GUESS + use : SUPPLY MO INFORMATION USING DATA FROM + man : MANUAL SPECIFICATION OF OCCUPATION NUMBERS + hcore : HAMILTON CORE GUESS FOR MOS + flip : FLIP SPIN OF A SELECTED ATOM + & : MOVE BACK TO THE ATOMIC ATTRIBUTES MENU + THE COMMANDS use OR eht OR * OR q(uit) TERMINATE THIS MENU !!! + FOR EXPLANATIONS APPEND A QUESTION MARK (?) TO ANY COMMAND + +eht + + PROVIDING EHT AOS FOR THE FOLLOWING SET OF ATOMS : + 1 h 2 h + for the 1 electrons of the actual atom you have + to provide at least basis functions for the AO's : 1s 0p 0d 0f + + + DO YOU WANT THE DEFAULT PARAMETERS FOR THE EXTENDED HUECKEL CALCULATION ? + DEFAULT=y HELP=? + +y + + ENTER THE MOLECULAR CHARGE (DEFAULT=0) + +0 + + NUMBER OF ELECTRONS IN YOUR MOLECULE IS 2 + + + AUTOMATIC OCCUPATION NUMBER ASSIGNMENT ESTABLISHED ! + FOUND CLOSED SHELL SYSTEM ! + HOMO/LUMO-SEPARATION : 1.216868 + ORBITAL SYMMETRY ENERGY DEFAULT + (SHELL) TYPE OCCUPATION + 1 1a -0.64943 2 + 2 2a 0.56744 0 + + DO YOU ACCEPT THIS OCCUPATION ? DEFAULT=y + +y + + NO 'derivative' SPECIFIC KEYWORDS / DATA GROUPS HAVE BEEN FOUND + IN INPUT CONTROL FILE control + + + PROVIDING 'derivative' DEFAULT PARAMETERS ... + + NO SPECIFIC KEYWORDS / DATA GROUPS HAVE BEEN FOUND + IN INPUT CONTROL FILE control + + + PROVIDING FORCE RELAXATION DEFAULT PARAMETERS ... + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +dft + + +STATUS OF DFT_OPTIONS: + DFT is NOT used + functional b-p + gridsize m3 + + ENTER DFT-OPTION TO BE MODIFIED + + func : TO CHANGE TYPE OF FUNCTIONAL + grid : TO CHANGE GRIDSIZE + rads : TO CHANGE RADSIZE + on: TO SWITCH ON DFT + Just , q or '*' terminate this menu. +on + + +STATUS OF DFT_OPTIONS: + DFT is used + functional b-p + gridsize m3 + + ENTER DFT-OPTION TO BE MODIFIED + + func : TO CHANGE TYPE OF FUNCTIONAL + grid : TO CHANGE GRIDSIZE + rads : TO CHANGE RADSIZE + off: TO SWITCH OFF DFT + Just , q or '*' terminate this menu. +func b-p + + +STATUS OF DFT_OPTIONS: + DFT is used + functional b-p + gridsize m3 + + ENTER DFT-OPTION TO BE MODIFIED + + func : TO CHANGE TYPE OF FUNCTIONAL + grid : TO CHANGE GRIDSIZE + rads : TO CHANGE RADSIZE + off: TO SWITCH OFF DFT + Just , q or '*' terminate this menu. + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +scf + + ENTER SCF-OPTION TO BE MODIFIED + + conv : ACCURACY OF SCF-ENERGY $scfconv + thi : INTEGRAL STORAGE CRITERIA $thize $thime + ints : INTEGRAL STORAGE ALLOCATION $scfintunit + iter : MAXIMUM NUMBER OF ITERATIONS $scfiterlimit + diis : DIIS CONVERGENCE ACCELERATION $scfdiis + damp : OPTIONS FOR DAMPING $scfdamp + shift : SHIFTING OF ORBITALS $scforbitalshift + order : ORDERING OF ORBITALS $scforbitalorder + fermi : THERMAL SMEARING OF OCC. NUMBERS $fermi + pdiag : PREDIAGONALIZATION $prediag + soghf : SPIN ORBIT GENERALIZED SCF $soghf + x2c : EXACT 2C HAMILTONIAN $rx2c + rlocal : DLU SCHEME FOR X2C $rlocal + finnuc : FINITE NUCLEUS MODEL $finnuc + rsym : RELATIVISTIC SYMMETRY $rsym + snso : SCREENED NUCLEAR SPIN ORBIT $snso + pcc : X2C pcicture-change correction $pcc + +iter + + CURRENT VALUE FOR MAXIMUM NUMBER OF SCF-ITERATIONS : 30 + + ENTER NEW VALUE FOR MAXIMUM NUMBER OF SCF-ITERATIONS + DEFAULT= 30 + +200 + + ENTER SCF-OPTION TO BE MODIFIED + + conv : ACCURACY OF SCF-ENERGY $scfconv + thi : INTEGRAL STORAGE CRITERIA $thize $thime + ints : INTEGRAL STORAGE ALLOCATION $scfintunit + iter : MAXIMUM NUMBER OF ITERATIONS $scfiterlimit + diis : DIIS CONVERGENCE ACCELERATION $scfdiis + damp : OPTIONS FOR DAMPING $scfdamp + shift : SHIFTING OF ORBITALS $scforbitalshift + order : ORDERING OF ORBITALS $scforbitalorder + fermi : THERMAL SMEARING OF OCC. NUMBERS $fermi + pdiag : PREDIAGONALIZATION $prediag + soghf : SPIN ORBIT GENERALIZED SCF $soghf + x2c : EXACT 2C HAMILTONIAN $rx2c + rlocal : DLU SCHEME FOR X2C $rlocal + finnuc : FINITE NUCLEUS MODEL $finnuc + rsym : RELATIVISTIC SYMMETRY $rsym + snso : SCREENED NUCLEAR SPIN ORBIT $snso + pcc : X2C pcicture-change correction $pcc + + + GENERAL MENU : SELECT YOUR TOPIC + scf : SELECT NON-DEFAULT SCF PARAMETER + mp2 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad + cc : OPTIONS AND DATA GROUPS FOR ricc2 + pnocc : OPTIONS AND DATA GROUPS FOR pnoccsd + ex : EXCITED STATE AND RESPONSE OPTIONS + prop : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS + drv : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION + OF ANALYTICAL ENERGY DERIVATIVES + (GRADIENTS, FORCE CONSTANTS) + rex : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX + stp : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER + e : DEFINE EXTERNAL ELECTROSTATIC FIELD + dft : DFT Parameters + ri : RI Parameters + rijk : RI-JK-HF Parameters + rirpa : RIRPA Parameters + gw : OPTIONS AND DATA GROUPS FOR GW (escf) + senex : seminumeric exchange parameters + hybno : hybrid Noga/Diag parameters + dsp : DFT dispersion correction + nmr : NMR shift parameters + ncoup : NMR coupling parameters + trunc : USE TRUNCATED AUXBASIS DURING ITERATIONS + marij : MULTIPOLE ACCELERATED RI-J + fde : Frozen Density Embedding + + dis : DISPLAY MOLECULAR GEOMETRY + list : LIST OF CONTROL FILE + & : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU + * or q : END OF DEFINE SESSION + +* + + *********************************************************** + * * + * e n d o f * + * D E F I N E * + * * + *********************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.05 seconds + ------------------------------------------------------------------------ + + **** define : all done **** + + + 2023-05-11 14:44:35.528 + + define ended normally