Table of Contents

• Introduction
• Molecular geometries
• Chemical reactions list
• PSI4 calculations output
• Calculated energies
  • PSI4
  • TURBOMOLE
  • NWCHEM+CC4S

Introduction

This repository contains simulation results of molecular quantum chemical calculation. These are CCSD(T) calculation obtained with different quantum chemical program packages (TURBOMOLE, PSI4, NWCHEM, cc4s). Data is given for the aug-cc-pVXZ basis set family (AVXZ).

Note that for all calculations, the HF groundstate energy between TURBOMOLE, NWCHEM, and PSI4 agree better than 1.5E-5 Hartree.

Molecular geometries

The employed molecular geometries can be found in this publication. The list of studied systems can be found in the following file:

• jcp_systems.dat

Chemical reactions list

Lists of reactions analysed in the given publication

• list.closedshell
• list.openshell
• list.atomization
• list.ip
• list.ea

PSI4 calculations output

The stdout of PSI4 calculations for the given set of molecules is also included in this repository. For techncical reasons two independent calculations were necessary for the evaluation of the PPL-contribution and for the conventional CCSD(T) calculation. For the evaluation of the PPL-contribution the PSI4-code has been modified (see this publication):

• psi4_ppl_data/
• psi4_triples_data/

Calculated energies

All extracted energy contributions of the individual molecules for different basis sets from PSI4, TURBOMOLE (f12...), and NWCHEM+cc4s are given in Hartree units.

PSI4

HF, CCSD, MP2, PPL, REST, and (T) energy contributions are given. Values are given for AVDZ-AV6Z, as well as the extrapolated values.

The data is found in the directory

• psi4/

TURBOMOLE

Given is the CCSD and MP2 correlation energy, as well as the total CCSD energy including HF. Results are given for f12*, f12a, and f12b energies. In addition, the PSI4 energies are also provided in these files: [56]-extrapolated values are given for CCSD and MP2.

(Total energy reads: HF@6z + [56]-ccsd)

• f12dz_gamma1.0/
• f12tz_gamma1.0/
• f12qz_gamma1.0/
• f12dz_gamma1.4/
• f12tz_gamma1.4/
• f12qz_gamma1.4/

NWCHEM+CC4S

• HF orbitals are taken from NwChem and used for CCSD calculations using the code cc4s.
• The number of natural orbitals per occupied orbital is given in the first column.
• nwXz means that all possible virtual orbitals are used.
• The reference (Ref) is the [56] PSI4 energy.
• Hartree Fock 6Z values are also provided, as taken from PSI4
• Hartree Fock QZ/5Z values are taken from NwChem In *_ppl CCSD, PPL, MP2, and REST energies are given. Further shown are corrected ppl values (CPPL), and the (T) energies.
• noqz/
• no5z/