Modern quantum chemistry with [open]molcas

Francesco Aquilante; Jochen Autschbach; Alberto Baiardi; Stefano Battaglia; Veniamin A. Borin; Liviu F. Chibotaru; Irene Conti; Luca De Vico; Mickaël Delcey; Ignacio Fdez Galván; Nicolas Ferré; Leon Freitag; Marco Garavelli; Xuejun Gong; Stefan Knecht; Ernst D. Larsson; Roland Lindh; Marcus Lundberg; Per Åke Malmqvist; Artur Nenov; Jesper Norell; Michael Odelius; Massimo Olivucci; Thomas B. Pedersen; Laura Pedraza-González; Quan M. Phung; Kristine Pierloot; Markus Reiher; Igor Schapiro; Javier Segarra-Martí; Francesco Segatta; Luis Seijo; Saumik Sen; Dumitru Claudiu Sergentu; Christopher J. Stein; Liviu Ungur; Morgane Vacher; Alessio Valentini; Valera Veryazov

doi:10.1063/5.0004835

Modern quantum chemistry with [open]molcas

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin A. Borin, Liviu F. Chibotaru, Irene Conti, Luca De Vico, Mickaël Delcey, Ignacio Fdez Galván, Nicolas Ferré, Leon Freitag, Marco Garavelli, Xuejun Gong, Stefan Knecht, Ernst D. Larsson, Roland Lindh, Marcus Lundberg, Per Åke Malmqvist, Artur NenovJesper Norell, Michael Odelius, Massimo Olivucci, Thomas B. Pedersen, Laura Pedraza-González, Quan M. Phung, Kristine Pierloot, Markus Reiher, Igor Schapiro, Javier Segarra-Martí, Francesco Segatta, Luis Seijo, Saumik Sen, Dumitru Claudiu Sergentu, Christopher J. Stein, Liviu Ungur, Morgane Vacher, Alessio Valentini, Valera Veryazov^*

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

203 Scopus citations

Abstract

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.

Original language	American English
Article number	0004835
Journal	Journal of Chemical Physics
Volume	152
Issue number	21
DOIs	https://doi.org/10.1063/5.0004835
State	Published - 7 Jun 2020

Bibliographical note

Funding Information:
L.S. acknowledges financial support from Ministerio de Economía y Competitividad, Spain (Dirección General de Investigación y Gestión del Plan Nacional de I+D+i, Grant No. MAT2017-83553-P). J.S.-M. acknowledges support from the EU-H2020 Marie Curie Actions (AttoDNA, FP8-MSCA-IF, Grant No. 747662). I.S. gratefully acknowledges funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant No. 678169 PhotoMutant). L.U. and X.G. gratefully acknowledge scientific Grant Nos. R-143-000-A80-114 and R-143-000-A65-133 from the National University of Singapore. Computational resources of the NSCC (ASPIRE-1, Grant No. 11001278) were used for this study.

Publisher Copyright:
© 2020 Author(s).

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10.1063/5.0004835

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Aquilante, F., Autschbach, J., Baiardi, A., Battaglia, S., Borin, V. A., Chibotaru, L. F., Conti, I., De Vico, L., Delcey, M., Galván, I. F., Ferré, N., Freitag, L., Garavelli, M., Gong, X., Knecht, S., Larsson, E. D., Lindh, R., Lundberg, M., Malmqvist, P. Å., ... Veryazov, V. (2020). Modern quantum chemistry with [open]molcas. Journal of Chemical Physics, 152(21), Article 0004835. https://doi.org/10.1063/5.0004835

@article{9e0c06d081fe49a1aeef20fe59408b7c,

title = "Modern quantum chemistry with [open]molcas",

abstract = "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.",

author = "Francesco Aquilante and Jochen Autschbach and Alberto Baiardi and Stefano Battaglia and Borin, {Veniamin A.} and Chibotaru, {Liviu F.} and Irene Conti and {De Vico}, Luca and Micka{\"e}l Delcey and Galv{\'a}n, {Ignacio Fdez} and Nicolas Ferr{\'e} and Leon Freitag and Marco Garavelli and Xuejun Gong and Stefan Knecht and Larsson, {Ernst D.} and Roland Lindh and Marcus Lundberg and Malmqvist, {Per {\AA}ke} and Artur Nenov and Jesper Norell and Michael Odelius and Massimo Olivucci and Pedersen, {Thomas B.} and Laura Pedraza-Gonz{\'a}lez and Phung, {Quan M.} and Kristine Pierloot and Markus Reiher and Igor Schapiro and Javier Segarra-Mart{\'i} and Francesco Segatta and Luis Seijo and Saumik Sen and Sergentu, {Dumitru Claudiu} and Stein, {Christopher J.} and Liviu Ungur and Morgane Vacher and Alessio Valentini and Valera Veryazov",

note = "Funding Information: L.S. acknowledges financial support from Ministerio de Econom{\'i}a y Competitividad, Spain (Direcci{\'o}n General de Investigaci{\'o}n y Gesti{\'o}n del Plan Nacional de I+D+i, Grant No. MAT2017-83553-P). J.S.-M. acknowledges support from the EU-H2020 Marie Curie Actions (AttoDNA, FP8-MSCA-IF, Grant No. 747662). I.S. gratefully acknowledges funding from the European Research Council (ERC) under the European Union{\textquoteright}s Horizon 2020 research and innovation programme (Grant No. 678169 PhotoMutant). L.U. and X.G. gratefully acknowledge scientific Grant Nos. R-143-000-A80-114 and R-143-000-A65-133 from the National University of Singapore. Computational resources of the NSCC (ASPIRE-1, Grant No. 11001278) were used for this study. Publisher Copyright: {\textcopyright} 2020 Author(s).",

year = "2020",

month = jun,

day = "7",

doi = "10.1063/5.0004835",

language = "American English",

volume = "152",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "21",

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Aquilante, F, Autschbach, J, Baiardi, A, Battaglia, S, Borin, VA, Chibotaru, LF, Conti, I, De Vico, L, Delcey, M, Galván, IF, Ferré, N, Freitag, L, Garavelli, M, Gong, X, Knecht, S, Larsson, ED, Lindh, R, Lundberg, M, Malmqvist, PÅ, Nenov, A, Norell, J, Odelius, M, Olivucci, M, Pedersen, TB, Pedraza-González, L, Phung, QM, Pierloot, K, Reiher, M, Schapiro, I, Segarra-Martí, J, Segatta, F, Seijo, L, Sen, S, Sergentu, DC, Stein, CJ, Ungur, L, Vacher, M, Valentini, A & Veryazov, V 2020, 'Modern quantum chemistry with [open]molcas', Journal of Chemical Physics, vol. 152, no. 21, 0004835. https://doi.org/10.1063/5.0004835

TY - JOUR

T1 - Modern quantum chemistry with [open]molcas

AU - Aquilante, Francesco

AU - Autschbach, Jochen

AU - Baiardi, Alberto

AU - Battaglia, Stefano

AU - Borin, Veniamin A.

AU - Chibotaru, Liviu F.

AU - Conti, Irene

AU - De Vico, Luca

AU - Delcey, Mickaël

AU - Galván, Ignacio Fdez

AU - Ferré, Nicolas

AU - Freitag, Leon

AU - Garavelli, Marco

AU - Gong, Xuejun

AU - Knecht, Stefan

AU - Larsson, Ernst D.

AU - Lindh, Roland

AU - Lundberg, Marcus

AU - Malmqvist, Per Åke

AU - Nenov, Artur

AU - Norell, Jesper

AU - Odelius, Michael

AU - Olivucci, Massimo

AU - Pedersen, Thomas B.

AU - Pedraza-González, Laura

AU - Phung, Quan M.

AU - Pierloot, Kristine

AU - Reiher, Markus

AU - Schapiro, Igor

AU - Segarra-Martí, Javier

AU - Segatta, Francesco

AU - Seijo, Luis

AU - Sen, Saumik

AU - Sergentu, Dumitru Claudiu

AU - Stein, Christopher J.

AU - Ungur, Liviu

AU - Vacher, Morgane

AU - Valentini, Alessio

AU - Veryazov, Valera

N1 - Funding Information: L.S. acknowledges financial support from Ministerio de Economía y Competitividad, Spain (Dirección General de Investigación y Gestión del Plan Nacional de I+D+i, Grant No. MAT2017-83553-P). J.S.-M. acknowledges support from the EU-H2020 Marie Curie Actions (AttoDNA, FP8-MSCA-IF, Grant No. 747662). I.S. gratefully acknowledges funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant No. 678169 PhotoMutant). L.U. and X.G. gratefully acknowledge scientific Grant Nos. R-143-000-A80-114 and R-143-000-A65-133 from the National University of Singapore. Computational resources of the NSCC (ASPIRE-1, Grant No. 11001278) were used for this study. Publisher Copyright: © 2020 Author(s).

PY - 2020/6/7

Y1 - 2020/6/7

N2 - 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.

AB - 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.

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DO - 10.1063/5.0004835

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VL - 152

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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ER -

Modern quantum chemistry with [open]molcas

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