Wave function

Physics

Statistical physics

Computational chemistry

Anharmonicity

Artificial intelligence

Chemistry

Programming language

Quantum chemistry

Software

Software package

Molecule

Electronic correlation

Computer science

Embedding

Computational science

Python (programming language)

Quantum mechanics

Quantum

Supramolecular chemistry

The Journal of Chemical Physics

Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter alia, local correlation approximations combined with explicit correlation, highly efficient implementations of single-reference correlation methods, robust and efficient multireference methods for large molecules, projection embedding, and anharmonic vibrational spectra. In addition to conventional input-file specification of calculations, Molpro calculations can now be specified and analyzed via a new graphical user interface and through a Python framework.

The Molpro quantum chemistry package