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Journal Articles Journal of Chemical Physics Year : 2020

The Molpro quantum chemistry package

Frederick Manby
  • Function : Author
Joshua Black
  • Function : Author
Klaus Doll
  • Function : Author
  • PersonId : 897389
Andreas Hesselmann
  • Function : Author
Daniel Kats
  • Function : Author
Tatiana Korona
  • Function : Author
  • PersonId : 897303
Thomas Miller
Kirk Peterson
  • Function : Author
Iakov Polyak
  • Function : Author
  • PersonId : 1054139
Guntram Rauhut
  • Function : Author
  • PersonId : 875815
Marat Sibaev
  • Function : Author


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.

Dates and versions

hal-02867077 , version 1 (13-06-2020)



Hans-Joachim Werner, Peter Knowles, Frederick Manby, Joshua Black, Klaus Doll, et al.. The Molpro quantum chemistry package. Journal of Chemical Physics, 2020, 152 (14), pp.144107. ⟨10.1063/5.0005081⟩. ⟨hal-02867077⟩
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