The Molpro quantum chemistry package

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.