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

332 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	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

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© 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

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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",

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year = "2020",

month = jun,

day = "7",

doi = "10.1063/5.0004835",

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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

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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AN - SCOPUS:85086052318

SN - 0021-9606

VL - 152

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 21

M1 - 0004835

ER -

Modern quantum chemistry with [open]molcas

Abstract

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