The Molpro quantum chemistry package

• Published in: The Journal of chemical physics Vol. 152; no. 14; pp. 144107 - 144130
• Main Authors: Werner, Hans-Joachim, Knowles, Peter J., Manby, Frederick R., Black, Joshua A., Doll, Klaus, Heßelmann, Andreas, Kats, Daniel, Köhn, Andreas, Korona, Tatiana, Kreplin, David A., Ma, Qianli, Miller, Thomas F., Mitrushchenkov, Alexander, Peterson, Kirk A., Polyak, Iakov, Rauhut, Guntram, Sibaev, Marat
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 14.04.2020
• Subjects: Anharmonicity; Chemical Sciences; Correlation; Graphical user interface; Mathematical analysis; or physical chemistry; Quantum chemistry; Theoretical and; Vibrational spectra; Wave functions

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...