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OpenQP Manual

Manual version: 1.2.0; OpenQP version: 1.2.0

Open Quantum Platform (OpenQP) is a quantum chemistry package centered on HF/DFT, TDHF/TDDFT, SF-TDDFT, MRSF-TDDFT, and related workflows for multiconfigurational ground and excited states. The manual is organized around what users usually need first: install OpenQP, prepare an input, run a calculation, then look up keywords when a workflow needs more control. The lower-level API reference is intentionally placed last, after workflows and keywords.

Start Here

  • Installation: package install, source build, BLAS/LAPACK, OpenMP, MPI, and runtime-file layout.
  • Build Options: complete CMake options, package-build overrides, BLAS/LAPACK choices, and external dependency cache behavior.
  • Quickstart: the shortest path from a molecule to an OpenQP output file.
  • Run OpenQP from Python: drive complete OpenQP calculations from Python scripts, notebooks, or workflow managers.
  • Input File Format: section layout, geometry input, run types, and output files.
  • Examples: runnable inputs stored in the OpenQP code repository.
  • References: platform, MRSF-TDDFT, SOC, scalar relativistic, and PCM/ddX papers cited by the manual.

Common Workflows

Keyword Reference

The keyword reference is the code-aligned lookup layer for high-drift input sections such as [input], [scf], [optimize], [oqp], [pcm], and [symmetry]. It should be checked against pyoqp/oqp/molecule/oqpdata.py and pyoqp/oqp/utils/input_checker.py when OpenQP changes.

API Documentation

The Run OpenQP from Python chapter shows complete script-based calculations next to ordinary workflow input files. The API chapter appears last in the manual and is the lower-level reference for oqp.pyoqp.Runner, in-memory inputs, result extraction through runner.mol, and the input-checking API used by front ends and automated workflows.

Web Tools

  • OpenQP Web prepares inputs in the browser and previews structures locally.
  • OpenQP Input Generator provides a browser-based input builder.
  • OpenqpView inspects OpenQP logs, JSON, Molden, cube, and XYZ data in the browser.