A python script to fetch various input and output [Gaussian] files of Computational Chemistry calculations from NIST database.
The hardcoded script fetches input files for 'C6H14' (2nd molecule) from https://cccbdb.nist.gov/gaufiles1.asp and stores one of the logfile(G3B3) in txt format.
Futher features being worked upon :
- Feeding a dictionary of molecules
- Fetching i/o files for all isomers etc in a single run
- Storing files in a directory structure with proper names/details .