MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. The recently developed explicitly correlated coupled-cluster methods yield CCSD(T) results with near basis set limit accuracy already with double-? or triple-? basis sets, thus reducing the computational effort for calculations of this quality by two orders of magnitude. Using local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs. (Source:

References in zbMATH (referenced in 22 articles )

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  1. Cassam-Chenaï, Patrick; Lebeau, Gilles: Smeared Coulomb potential orbitals. I: Asymptotic expansion (2021)
  2. Robert A. Shaw; J. Grant Hill: libecpint: A C++ library for the effcient evaluation of integrals over effective core potentials (2021) not zbMATH
  3. Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz, Farnaz Heidar-Zadeh, Toon Verstraelen, Ramón Alain Miranda-Quintana, Paul W. Ayers: Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry (2021) arXiv
  4. Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak, Filip Brzęk, Piotr Szymon Żuchowski, Dariusz Kędziera, Paweł Tecmer: Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics (2020) arXiv
  5. Lin, Lin; Lu, Jianfeng; Ying, Lexing: Numerical methods for Kohn-Sham density functional theory (2019)
  6. Khoromskaia, Venera; Khoromskij, Boris N.: Tensor numerical methods in quantum chemistry (2018)
  7. Khoromskaia, Venera; Khoromskij, Boris N.: Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach (2017)
  8. Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James McClain, Sandeep Sharma, Sebastian Wouters, Garnet Kin-Lic Chan: The Python-based Simulations of Chemistry Framework (PySCF) (2017) arXiv
  9. Chinnamsetty, Sambasiva Rao; Espig, Mike; Hackbusch, Wolfgang: Mesh-free canonical tensor products for six-dimensional density matrix: computation of kinetic energy (2015)
  10. Scott, T. C.; Zhang, Wenxing: Efficient hybrid-symbolic methods for quantum mechanical calculations (2015)
  11. Bachmayr, Markus; Chen, Huajie; Schneider, Reinhold: Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry (2014)
  12. Khoromskaia, V.; Khoromskij, B. N.: Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals (2014)
  13. Li, Wenliang; Han, Keli: A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent Hartree Fock frame (2013)
  14. Khoromskaia, V.; Andrae, D.; Khoromskij, B. N.: Fast and accurate 3D tensor calculation of the Fock operator in a general basis (2012)
  15. Marquardt, Roberto: Non linear adjustments with external conditions (2012)
  16. Khoromskij, B. N.; Khoromskaia, V.; Flad, H.-J.: Numerical solution of the Hartree-Fock equation in multilevel tensor-structured format (2011)
  17. Znojil, Miloslav: The crypto-Hermitian smeared-coordinate representation of wave functions (2011)
  18. Khoromskij, B. N.; Khoromskaia, V.; Chinnamsetty, S. R.; Flad, H.-J.: Tensor decomposition in electronic structure calculations on 3D Cartesian grids (2009)
  19. Flad, H.-J.; Khoromskii, B. N.; Savostyanov, D. V.; Tyrtyshnikov, E. E.: Verification of the cross 3D algorithm on quantum chemistry data (2008)
  20. Cancès, Éric; Galicher, Hervé; Lewin, Mathieu: Computing electronic structures: a new multiconfiguration approach for excited states (2006)

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