QCEngine

Getting Started

  • Install QCEngine

User Interface

  • Single Compute
  • Environment Detection
  • Command Line Interface

Programs

  • Program Overview
  • Semiempirical Quantum Mechanics
  • Molecular Mechanics

Developer Documentation

  • QCEngine API
  • Changelog
  • Adding a New Program Harness
QCEngine
  • Overview: module code

All modules for which code is available

  • qcelemental.models.results
  • qcengine.compute
  • qcengine.config
  • qcengine.mdi_server
  • qcengine.procedures.base
  • qcengine.programs.base
  • qcengine.programs.model
  • qcengine.stock_mols
  • qcengine.util

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