Zobrazeno 1 - 10 of 70 pro vyhledávání: '"Per Åke Malmqvist"'
1
Non-radiative decay and fragmentation in water molecules after 1a
Autor: Anna, Sankari, Christian, Stråhlman, Rami, Sankari, Leena, Partanen, Joakim, Laksman, J Antti, Kettunen, Ignacio Fdez, Galván, Roland, Lindh, Per-Åke, Malmqvist, Stacey L, Sorensen
Publikováno v: The Journal of chemical physics. 152(7)
In this paper, we examine decay and fragmentation of core-excited and core-ionized water molecules combining quantum chemical calculations and electron-energy-resolved electron-ion coincidence spectroscopy. The experimental technique allows us to con
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::4c0bcf636bfaff07b4ed6054aaac82f8
https://pubmed.ncbi.nlm.nih.gov/32087651
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2
Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy
Autor: Leena Partanen, Per-Åke Malmqvist, Joakim Laksman, J. Antti Kettunen, Anna Sankari, Roland Lindh, Christian Stråhlman, Rami Sankari, Ignacio Fernández Galván, Stacey L. Sorensen
Publikováno v: Journal of Chemical Physics; 152(7), no 074302 (2020)
In this paper, we examine decay and fragmentation of core-excited and core-ionized water molecules combining quantum chemical calculations and electron-energy-resolved electron–ion coincidence spectroscopy. The experimental technique allows us to c
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a592bf60fa450207fa49c94fd10f1fd9
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-404397
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3
Modern quantum chemistry with [Open]Molcas
Autor: Dumitru-Claudiu Sergentu, Leon Freitag, Quan Manh Phung, Ernst D. Larsson, Liviu F. Chibotaru, Francesco Segatta, Per-Åke Malmqvist, Saumik Sen, Javier Segarra-Martí, Irene Conti, Marco Garavelli, Liviu Ungur, Artur Nenov, Alberto Baiardi, Morgane Vacher, Francesco Aquilante, Jesper Norell, Christopher J. Stein, Luis Seijo, Thomas Bondo Pedersen, Kristine Pierloot, Stefano Battaglia, Jochen Autschbach, Massimo Olivucci, Roland Lindh, Nicolas Ferré, Stefan Knecht, Ignacio Fernández Galván, Luca De Vico, Xuejun Gong, Igor Schapiro, Markus Reiher, Michael Odelius, Marcus Lundberg, Veniamin Borin, Mickaël G. Delcey, Laura Pedraza-González, Valera Veryazov, Alessio Valentini
Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩
The Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩
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 comprehen
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba056d2ff266187b3be25ba678c0eb9d
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-418732
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4
Influence of the choice of projection manifolds in the CASPT2 implementation
Autor: Takeshi Yanai, Jakub Chalupský, Per-Åke Malmqvist, Roland Lindh, Masaaki Saitow, Yuki Kurashige
Publikováno v: Molecular Physics. 115:2077-2085
The Complete Active Space Second-Order Perturbation Theory (CASPT2) is well-established as a high-accuracy electronic structure method. It was originally implemented in the early 1990s to an efficient computer code in the molcas program suite, and th
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::87f0c0a3a1820b8ca956439ea7159c77
https://doi.org/10.1080/00268976.2016.1271152
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5
OpenMolcas: From Source Code to Insight
Autor: Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia Gonzalez, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Per-Olof Widmark, Sebastian Wouters, J. Patrick Zobel, Roland Lindh
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOL
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::24347b68e521c0ae5c787f7a1269ac30
https://doi.org/10.26434/chemrxiv.8234021.v1
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6
OpenMolcas: From Source Code to Insight
Autor: Per-Åke Malmqvist, Laura Gagliardi, Liviu F. Chibotaru, Nikolay A. Bogdanov, Rebecca K. Carlson, Valera Veryazov, Prachi Sharma, Sebastian Keller, Sebastian Wouters, Frédéric Gendron, Sebastian Mai, Alessio Valentini, Markus Reiher, Oskar Weser, Mihkel Ugandi, Stefanie A. Mewes, Erik Källman, Stefan Knecht, Sergey I. Bokarev, Liviu Ungur, Morgane Vacher, Angelo Giussani, Mickaël G. Delcey, Giovanni Li Manni, Kristine Pierloot, Joel Creutzberg, Nikesh S. Dattani, João Pedro Malhado, Goran Kovačević, Meiyuan Guo, Luis Manuel Frutos, Andrew M. Sand, J. Patrick Zobel, Alexander Zech, Tomasz Adam Wesolowski, Ignacio Fdez. Galván, Jie J. Bao, Massimo Olivucci, Jochen Autschbach, Marcus Johansson, Donald G. Truhlar, Leticia González, Per-Olof Widmark, Yingjin Ma, Igor Schapiro, Lasse Kragh Sørensen, Ali Alavi, Marcus Lundberg, Jesper Norell, Felix Plasser, Sijia S. Dong, Celestino Angeli, Christopher J. Stein, Quan Manh Phung, Gilbert Grell, Chad E. Hoyer, Markus Oppel, Leon Freitag, Francesco Aquilante, Philipp Marquetand, Andreas Dreuw, Steven Vancoillie, Roland Lindh
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.5925-5964. ⟨10.1021/acs.jctc.9b00532⟩
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOL
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::272555a0428c624d8f596a594e68e427
http://hdl.handle.net/11392/2415900
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7
Parallelization of a multiconfigurational perturbation theory
Autor: Per-Åke Malmqvist, Valera Veryazov, Mickaël G. Delcey, Steven Vancoillie, Victor P. Vysotskiy, Roland Lindh
Publikováno v: Journal of Computational Chemistry. 34:1937-1948
In this work, we present a parallel approach to complete and restricted active space second-order perturbation theory, (CASPT2/RASPT2). We also make an assessment of the performance characteristics of its particular implementation in the Molcas quant
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac5cb6476f05fcb5118e5fd42cc01efe
https://doi.org/10.1002/jcc.23342
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9
Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
Autor: Valera Veryazov, Per-Åke Malmqvist, Steven Vancoillie
Publikováno v: Journal of chemical theory and computation. 12(4)
The chromium dimer has long been a benchmark molecule to evaluate the performance of different computational methods ranging from density functional theory to wave function methods. Among the latter, multiconfigurational perturbation theory was shown
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ebadd8504b4357dcbca316a98c0619c
https://pubmed.ncbi.nlm.nih.gov/26930185
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10
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Autor: Liviu Ungur, Felix Plasser, Artur Nenov, Michael Stenrup, Mickaël G. Delcey, Laura Gagliardi, Giovanni Li Manni, Thomas Bondo Pedersen, Luis Manuel Frutos, Thomas Müller, Felipe Zapata, Donald G. Truhlar, Jochen Autschbach, Luca De Vico, Valera Veryazov, Francesco Aquilante, Liviu F. Chibotaru, Ivan Rivalta, Chad E. Hoyer, Dongxia Ma, Marco Garavelli, Massimo Olivucci, Ben Pritchard, Ignacio Fdez. Galván, Roland Lindh, Victor P. Vysotskiy, Oliver Weingart, Alessio Valentini, Per-Åke Malmqvist, Rebecca K. Carlson, Angelo Giussani, Nicolas Ferré, Igor Schapiro, Javier Segarra-Martí, Markus Reiher, Daoling Peng, Steven Vancoillie, Hans Lischka
Publikováno v: Journal of Computational Chemistry
Journal of Computational Chemistry, 2016, 37 (5), pp.506-541. ⟨10.1002/jcc.24221⟩
Journal of computational chemistry
Journal of Computational Chemistry, Wiley, 2016, 37 (5), pp.506-541. ⟨10.1002/jcc.24221⟩
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In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, loc
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::588f9f3f554a053b3985716f4107aea1
https://hal-amu.archives-ouvertes.fr/hal-01409053/file/FULLTEXT02.pdf
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