CHEMSMART Documentation
CHEMSMART is a Python-based toolkit for automating quantum chemistry workflows. It provides tools for creating input files, submitting jobs to HPC clusters, and analyzing simulation results from Gaussian, ORCA, xTB, CREST, and other computational chemistry software.
Getting Started
Configuration
CLI Reference
Gaussian Jobs
- Gaussian CLI Options
- Structure Optimization (Gaussian)
- Transition State Search (Gaussian)
- Conformational Sampling & Dynamics (Gaussian)
- Quick Reaction Coordinate (QRC) Jobs
- Electronic Structure Properties & Analyses (Gaussian)
- Gaussian QM/MM ONIOM Calculations Guide
- Gaussian QM/MM ONIOM Calculations Guide
- Other Gaussian Jobs
ORCA Jobs
xTB Jobs
CREST Jobs
pKa Calculations
- pKa Calculations
- Gaussian pKa Calculations
- ORCA pKa Calculations
- Execution Architecture
- Thermodynamic Cycles
- Dual-Level Approach
- Job Submission (Gaussian / ORCA)
- ChemDraw CDXML / CDX Input (pKa Jobs)
- HPC Cluster Submission (
chemsmart sub) - Output Analysis (
chemsmart run pka) - Analysis Scheme Options
- Output File Options
- Thermochemistry Options
Thermochemistry
PyMOL Visualization
NCIPLOT
Auxiliary Scripts
API Reference