make_input_sp_geom, get_forces_in_xyzformat, get_geom_freq can be found at https://github.com/YuezhiMao/python_qinput/tree/master

shift_coords.py - creates shifted xyz files and save them in shifted_files - writes Qchem input files to get SCF energy (1st derivatives) and save Q-Chem input files for force calculation in a directory called get_forces_qchem_input_files To compile: python shift_coords.py [options] [xyzfile]

Run all input files on Q-Chem at the same time and move all output files under one directory

get_frequecy.py - reads in all output files, find the SCF energy and write new grad files - copies all grad files and re-write name the files accordingly - saves all frequencies in a csv file under a directory called [rootname]_freq_compare - saves all enthalpy and entropy in another csv file under a directory called [rootname]_freq_compare To compile: python get_frequecy.py [option] [qchem force calculation output files dir] [xyzfile]

Use parse_enthalpy_entropy.py to parse values of enthalpy and entropy from output file for comparison purpose, it can be found at https://github.com/YuezhiMao/python_qinput/tree/luna Make sure that the Q-Chem freq calculation output file is in [rootname]_freq_compare To compile: python parse_enthalpy_entropy.py [rootname]_freq_compare

compare_results.py - compares frequencies generated from this program versus from Q-Chem and returns a frequency_RMSE.csv file - compares enthalpy and entropy generated from this program versus from Q-Chem and returns a enthalpy_entropy_RMSE.csv file