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
chemsmart
  • Overview: module code

All modules for which code is available

  • chemsmart.cli.config
  • chemsmart.cli.gaussian.crest
  • chemsmart.cli.gaussian.gaussian
  • chemsmart.cli.gaussian.qmmm
  • chemsmart.cli.job
  • chemsmart.cli.jobrunner
  • chemsmart.cli.logger
  • chemsmart.cli.main
  • chemsmart.cli.mol.mol
  • chemsmart.cli.orca.orca
  • chemsmart.cli.orca.qmmm
  • chemsmart.cli.run
  • chemsmart.cli.sub
  • chemsmart.cli.update
  • chemsmart.jobs.gaussian.settings
  • chemsmart.jobs.orca.settings
  • chemsmart.settings.executable
  • chemsmart.settings.gaussian
  • chemsmart.settings.orca
  • chemsmart.settings.server
  • chemsmart.settings.submitters
  • chemsmart.settings.user
  • tests.conftest
  • tests.test_GaussianGenECP
  • tests.test_GaussianIO
  • tests.test_GaussianSettings
  • tests.test_GaussianWriter
  • tests.test_ORCAIO
  • tests.test_PyMOLJobs
  • tests.test_YAMLIO
  • tests.test_converter
  • tests.test_groupers
  • tests.test_organizer
  • tests.test_server
  • tests.test_structures
  • tests.test_utils

© Copyright 2026, Zhang Lab, The Chinese University of Hong Kong.

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