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Software News and Update MOLCAS 7: The Next Generation

Aquilante, Francesco ; De Vico, Luca ; Ferre, Nicolas ; Ghigo, Giovanni ; Malmqvist, Per-Åke LU ; Neogrady, Pavel ; Pedersen, Thomas Bondo ; Pitonak, Michal ; Reiher, Markus and Roos, Björn LU , et al. (2010) In Journal of Computational Chemistry 31(1). p.224-247
Abstract
Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented inthis report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two-electron integrals and in the generation of so-called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self-consistent field, density functional theory, 2nd order perturbation theory, complete-active space self-consistent field multiconfigurational reference 2nd order perturbation theory, and coupled-cluster methods. The report further elaborates on the implementation of a... (More)
Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented inthis report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two-electron integrals and in the generation of so-called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self-consistent field, density functional theory, 2nd order perturbation theory, complete-active space self-consistent field multiconfigurational reference 2nd order perturbation theory, and coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field reference function in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis for relativistic calculations, covering the whole periodic table, are described and associated unique properties are demonstrated. Furthermore, the use of the arbitrary order Douglas-Kroll-Hess transformation for one-component relativistic calculations and its implementation are discussed. This section especially focuses on the implementation of the so-called picture-change-free atomic orbital property integrals. Moreover, the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed. Finally, the report discusses the use of the MOLCAS package for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in MOLCAS in association with such studies. (c) 2009 Wiley Periodicals, Inc. J Corn put Chem 31: 224-247, 2010 (Less)
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Douglas-Kroll-Hess, photo chemistry, coupled cluster, Cholesky decomposition, ESPF, RASPT2, MOLCAS, ANO-RCC
in
Journal of Computational Chemistry
volume
31
issue
1
pages
224 - 247
publisher
John Wiley & Sons Inc.
external identifiers
  • wos:000273186800021
  • scopus:72449122456
  • pmid:19499541
ISSN
1096-987X
DOI
10.1002/jcc.21318
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
7789b5d0-b6e1-40c6-bea2-0ecfc63edb44 (old id 1533649)
date added to LUP
2016-04-01 14:04:34
date last changed
2025-04-04 14:51:53
@article{7789b5d0-b6e1-40c6-bea2-0ecfc63edb44,
  abstract     = {{Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented inthis report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two-electron integrals and in the generation of so-called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self-consistent field, density functional theory, 2nd order perturbation theory, complete-active space self-consistent field multiconfigurational reference 2nd order perturbation theory, and coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field reference function in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis for relativistic calculations, covering the whole periodic table, are described and associated unique properties are demonstrated. Furthermore, the use of the arbitrary order Douglas-Kroll-Hess transformation for one-component relativistic calculations and its implementation are discussed. This section especially focuses on the implementation of the so-called picture-change-free atomic orbital property integrals. Moreover, the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed. Finally, the report discusses the use of the MOLCAS package for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in MOLCAS in association with such studies. (c) 2009 Wiley Periodicals, Inc. J Corn put Chem 31: 224-247, 2010}},
  author       = {{Aquilante, Francesco and De Vico, Luca and Ferre, Nicolas and Ghigo, Giovanni and Malmqvist, Per-Åke and Neogrady, Pavel and Pedersen, Thomas Bondo and Pitonak, Michal and Reiher, Markus and Roos, Björn and Serrano-Andres, Luis and Urban, Miroslav and Veryazov, Valera and Lindh, Roland}},
  issn         = {{1096-987X}},
  keywords     = {{Douglas-Kroll-Hess; photo chemistry; coupled cluster; Cholesky decomposition; ESPF; RASPT2; MOLCAS; ANO-RCC}},
  language     = {{eng}},
  number       = {{1}},
  pages        = {{224--247}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{Journal of Computational Chemistry}},
  title        = {{Software News and Update MOLCAS 7: The Next Generation}},
  url          = {{http://dx.doi.org/10.1002/jcc.21318}},
  doi          = {{10.1002/jcc.21318}},
  volume       = {{31}},
  year         = {{2010}},
}