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Updated: Dec 24, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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The Molpro quantum chemistry package.

Hans-Joachim Werner1, Peter J Knowles2, Frederick R Manby3

  • 1Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.

The Journal of Chemical Physics
|April 17, 2020
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Summary
This summary is machine-generated.

Molpro, a quantum chemistry software, now offers advanced methods for large molecules and user-friendly interfaces. It provides robust tools for accurate molecular simulations and vibrational spectra analysis.

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Molecular modeling

Background:

  • Molpro is a long-established quantum chemistry software package.
  • Originally focused on small molecule wavefunction calculations.
  • Expanded capabilities for diverse computational chemistry needs.

Purpose of the Study:

  • To highlight the expanded capabilities of the Molpro software package.
  • To introduce new features for large molecule calculations and user interaction.
  • To showcase advancements in computational quantum chemistry tools.

Main Methods:

  • Utilizes local correlation approximations with explicit correlation.
  • Employs efficient single-reference and robust multireference methods.
  • Incorporates projection embedding and anharmonic vibrational spectra calculations.
  • Introduces a graphical user interface and a Python framework for calculation specification and analysis.

Main Results:

  • Molpro now supports advanced methods for large molecules.
  • Efficient implementations of single-reference and multireference correlation methods are available.
  • New features include projection embedding and anharmonic vibrational spectra.
  • User interaction is enhanced through a graphical user interface and Python framework.

Conclusions:

  • Molpro is a versatile quantum chemistry package with broad applicability.
  • The software now caters to complex calculations for large molecules.
  • Enhanced usability through new interfaces facilitates broader adoption in computational chemistry research.