This Python script facilitates running Density Functional Theory (DFT) calculations utilizing the open-source quantum mechanics package, GAMESS (General Atomic and Molecular Electronic Structure System).
The Python script utilizes GAMESS to perform Density Functional Theory (DFT) calculations for multiple input files located in a designated directory. To start, download the latest Windows version of Gamess (2023.R1.intel) from "https://www.msg.chem.iastate.edu/gamess/download.html". Comprehensive installation instructions for Gamess can be found on the provided link. Once you've defined the location of your input files within the script, executing it will generate outputs saved in the same directory.