MOLCAS 7: the next generation

Francesco Aquilante; Luca De Vico; Nicolas Ferré; Giovanni Ghigo; Per-Åke Malmqvist; Pavel Neogrády; Thomas Bondo Pedersen; Michal Pitoňák; Markus Reiher; Björn O. Roos; Luis Serrano-Andrés; Miroslav Urban; Valera Veryazov; Roland Lindh

doi:10.1002/jcc.21318

MOLCAS 7: the next generation

Francesco Aquilante, Luca De Vico, Nicolas Ferré, Giovanni Ghigo, Per-Åke Malmqvist, Pavel Neogrády, Thomas Bondo Pedersen, Michal Pitoňák, Markus Reiher, Björn O. Roos, Luis Serrano-Andrés, Miroslav Urban, Valera Veryazov, Roland Lindh

Department of Chemistry

Research output: Contribution to journal › Journal article › Research › peer-review

1478 Citations (Scopus)

Original language	English
Journal	Journal of Computational Chemistry
Volume	31
Issue number	1
Pages (from-to)	224-247
Number of pages	24
ISSN	0192-8651
DOIs	https://doi.org/10.1002/jcc.21318
Publication status	Published - 2010

Keywords

MOLCAS
ANO-RCC
RASPT2
ESPF
Cholesky decomposition
coupled cluster
Douglas-Kroll-Hess
photo chemistry

Access to Document

10.1002/jcc.21318

Cite this

MOLCAS 7 : the next generation. / Aquilante, Francesco; De Vico, Luca; Ferré, Nicolas; Ghigo, Giovanni; Malmqvist, Per-Åke; Neogrády, Pavel; Pedersen, Thomas Bondo; Pitoňák, Michal; Reiher, Markus; Roos, Björn O.; Serrano-Andrés, Luis; Urban, Miroslav; Veryazov, Valera; Lindh, Roland.

In: Journal of Computational Chemistry, Vol. 31, No. 1, 2010, p. 224-247.

Research output: Contribution to journal › Journal article › Research › peer-review

Aquilante, Francesco ; De Vico, Luca ; Ferré, Nicolas ; Ghigo, Giovanni ; Malmqvist, Per-Åke ; Neogrády, Pavel ; Pedersen, Thomas Bondo ; Pitoňák, Michal ; Reiher, Markus ; Roos, Björn O. ; Serrano-Andrés, Luis ; Urban, Miroslav ; Veryazov, Valera ; Lindh, Roland. / MOLCAS 7 : the next generation. In: Journal of Computational Chemistry. 2010 ; Vol. 31, No. 1. pp. 224-247.

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author = "Francesco Aquilante and {De Vico}, Luca and Nicolas Ferr{\'e} and Giovanni Ghigo and Per-{\AA}ke Malmqvist and Pavel Neogr{\'a}dy and Pedersen, {Thomas Bondo} and Michal Pito{\v n}{\'a}k and Markus Reiher and Roos, {Bj{\"o}rn O.} and Luis Serrano-Andr{\'e}s and Miroslav Urban and Valera Veryazov and Roland Lindh",

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AU - Pedersen, Thomas Bondo

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