chemsmart

Getting Started

  • Introduction
  • Installation for Linux and macOS
  • Installation for Windows Using WSL/Ubuntu
  • Installation for Windows Using Git Bash
  • Installation for Windows Using Anaconda PowerShell
  • Installation for HPC Cluster

Configuration

  • Configuration Overview
  • Test Installation and Configuration
  • User Settings
  • Server Settings
  • Project Settings

CLI Reference

  • Command Line Interface Overview
  • Molecule Input Formats
  • ChemDraw Organometallic Complex Files

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
  • Other Gaussian Jobs

ORCA Jobs

  • ORCA CLI Options
  • Structure Optimization (ORCA)
  • Transition State Search (ORCA)
  • Direct ORCA Input
  • ORCA QM/MM Multiscale Calculations Guide

Thermochemistry

  • Thermochemistry Analysis

PyMOL Visualization

  • PyMOL CLI Options
  • Basic Visualization (PyMOL)
  • Reaction Analysis (PyMOL)
  • Electronic Structure Analysis (PyMOL)
  • Interaction Analysis (PyMOL)

NCIPLOT

  • NCIPLOT Tutorial

Auxiliary Scripts

  • Auxiliary Scripts Overview
  • File Management
  • Electronic Structure Analysis

API Reference

  • CHEMSMART Modules
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