Com_chem | Short scripts for computational chemistry calculations

Com_chem is a Python library. Com_chem has no bugs, it has no vulnerabilities, it has a Permissive License and it has low support. However Com_chem build file is not available. You can download it from GitHub.

Short scripts for computational chemistry calculations. Mainly designed for the softwares Gaussian09 and Gaussian16, -boltzmann.py: Calculate the Boltzman distribution by giving the script a list of output files. -bond_scan_file.py: Use the script in a folder of output files (.out or .log) calculated by Gaussian. The bond scan is between two atoms defined in the script. See generate_bond_scan.py. -Change_basis_func.py: Change the basis set and functionals for a computational chemistry calculation in Gaussian by giving the script an input file (.com). New input files are generated in the same folder. -Convergence_geo_opt.py: Plot the convergence of geometry optimization calculation in Gaussian. Give the script the output file. -generate_bond_scan.py: The script generate input files for a compressed and stretched bond. Use a input file (.com) from Gaussian and seperate the structure in two fragments. Then define the bond stretched by giving the two atoms in the script. -Output_to_input.py: Make a new input file by using the geometry from an output file. Give the script the output file (.out or .log) from Gaussian and the new filename of the input file.