BH76 with PySCF and PyFLOSIC

Author: Aaron D. Kaplan (kaplan [@] temple.edu)

Overview of files/folders

• BH76_chg_2s.yaml

  YAML file containing all charge, multiplicity (2S, not 2S-1) and closed/open shell (R = restricted) data for the BH76 systems. Read in like a dictionary in Python (and human readable, unlike a pickle file)

  I had to rename the system c2h5 to c2h5_34 because on macOS, c2h5 and C2H5 are treated as equivalent directories (not so on Linux).

• BH76_ref_energies.yaml

  YAML file containing all reference energies and stoichiometries for the BH76 reactions

• BH76_geometries

  all .xyz and coord files for the BH76 set, taken from the GMTKN database: http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/BH76.html

• run_single_point.py

  driver for running SCF DFT calculations with PySCF.

  • Input is parsed from inp.txt
  • Provided a calculation completes, a YAML file pyscf_run.yaml is written, containing the total energy and stating whether a calculation converged

• run_single_point_hf.py

  Same as run_single_point.py, but for HF calculation

• setup.py

  run this script to setup calculation for all systems in BH76 for a single density functional approximation. Examples are included in the file

• analysis.py

  run this in the current DFA directory to get all energies, errors, and error statistics

• process.py

  does a comparison between the DFT, DFT@HF, and DFT@HF(TS) (where HF density matrix is used only for transition states) errors

• runjob.sh

  sample job script to run all calculations within a directory, sequentially

• results_aug-cc-pvqz

  contains all data for aug-cc-pvqz basis set

• FLOSIC

  FOD optimization with PyFLOSIC. See readme in that directory for more info