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Modern quantum chemistry with [Open]Molcas

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/5.0004835· OSTI ID:1801456
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  1. Ecole Polytechnique Federale Lausanne (Switzerland)
  2. Univ. at Buffalo, NY (United States)
  3. Eidgenoessische Technische Hochschule (ETH), Zurich (Switzerland)
  4. Uppsala Univ. (Sweden)
  5. Hebrew Univ. of Jerusalem (Israel)
  6. Katholieke Univ. Leuven, Heverlee (Belgium)
  7. Univ. of Bologna (Italy)
  8. Univ. degli Studi di Siena (Italy)
  9. Aix-Marseille Univ., Marseille (France)
  10. Univ. of Singapore (Singapore)
  11. Lund Univ. (Sweden)
  12. Stockholm Univ. (Sweden)
  13. Bowling Green State Univ., OH (United States)
  14. Univ. of Oslo (Norway)
  15. Nagoya Univ. (Japan)
  16. Imperial College, London (United Kingdom)
  17. Autonomous Univ. of Madrid (Spain)
  18. Université de Nantes (France)
  19. Univ. of Liege, (Belgium)
+ Show Author Affiliations
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.
Research Organization:
State University of New York (SUNY), Albany, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
SC0001136
OSTI ID:
1801456
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 152; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CASPT2 versus density functional theory
Chemistry
Computational methods
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Density matrix renormalization group
Excitation energies
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Physics
Potential energy surfaces
Quantum chemistry
Quantum mechanical/molecular mechanical calculations
X-ray absorption spectroscopy