README.md

Scripts for Gaussian (mainly TDDFT)

Here are a few scripts I have been using to write input files for Gaussian DFT and TDDFT calculations and some post-processing. For instructions on how to use the scripts and how to change parameters type -h or --help after the script name.

Writing input files

• To generate input files for a single point energy calculation, a geometry optimisation, an excited state calculation or post-processing (saving Natural Transition Orbitals or performing a population analysis), write_ginput.sh can be used. The only other input file needed is a geomtry file for the system. NB: the file run_gauss.txt has to be in the same directory.

• To generate a geometry files for pairs of molecules at different distances and generate input files for single point energy calculations (and optionally automatically submit the calculation to cx1) write_pairs.sh can be used. The only other input files needed are the geomtry files for the two molecules.

Extracting results from log files

I have a few more of these, but they're a bit of a mess.

• Very simple script - grab_SCF_energy.sh just extracts the final energy after a converged SCF calculation.

• Extract lots of data about the excited states from a certain TDDFT calculation using write_data_td.sh.

• A script to extract summed partial charges for two molecules to identify CT states coming up...

Other

• run_states.sh is useful for post-processing calculations for submitting many Gaussian calculations at once.