Useful scripts for data processing/job management of Gaussian 16 input/output in a Linux environment. All of these are bash scripts, but I plan on re-writing/conceiving some of these in python, soon. The eventual goal is autonomous job submission/management and minimal back-end user involvement in processing data.
Automates the setup/submission process for Activation Strain/Distortion Interaction analysis.
Creates general diagnostic file (DFA/Basis/Dispersion/Solvation/Charge/Multiplicity, thermodynamics, GoodVibes corrections, and time cost), SI file, and .xyz files from .logs
Quickly batch render .cube files for FMOs, a user-defined range of MOs, and spin density
Generate SBATCH submission files with user-input parameters (hours, queue, allocation, etc.) for one or multiple files simultaneously
Allows for restart of large calculations, including frequency calculations, for calculations using readwritefiles.rwf
"combine logs" - will combine iterative logs from pRestart, ie. yourjob.log, yourjob2.log, ... , yourjobx.log into a single yourjob-full.log for use with pLog
Conduct fragment-based natural population analysis (ex: metal/ligand electron population/ % of total electron population) on molecules from .nbo files Useful for generation of NBO parametric data for multivariate analysis (ex: ligand populations across multiple structures)