An interface between the APMO code and the electronic structure package MOLPRO is presented. The any particle molecular orbital APMO code [González et al, Int. J. Quantum Chem. 108, 1742 (2008)] https://doi.org/10.1002/qua.21584 implements the model where electrons and light nuclei are treated simultaneously at Hartree-Fock or second-order Möller-Plesset levels of theory. The APMO-MOLPRO interface allows to include high-level electronic correlation as implemented in the MOLPRO package and to describe nuclear quantum effects at Hartree-Fock level of theory with the APMO code. Different model systems illustrate the implementation: 4He2 dimer as a protype of a weakly bound van der Waals system; isotopomers of [He–H–He]+ molecule as an example of a hydrogen bonded system; and molecular hydrogen to compare with very accurate non-Born-Oppenheimer calculations. The possible improvements and future developments are outlined.
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14 May 2013
Research Article|
May 14 2013
Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems
Néstor F. Aguirre;
Néstor F. Aguirre
1
Instituto de Física Fundamental (C.S.I.C.)
, Serrano 123, E-28006 Madrid, Spain
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Pablo Villarreal;
Pablo Villarreal
1
Instituto de Física Fundamental (C.S.I.C.)
, Serrano 123, E-28006 Madrid, Spain
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Gerardo Delgado-Barrio;
Gerardo Delgado-Barrio
1
Instituto de Física Fundamental (C.S.I.C.)
, Serrano 123, E-28006 Madrid, Spain
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Edwin Posada;
Edwin Posada
2Departamento de Química,
Universidad Nacional de Colombia
, Av. Cra. #45-03 Bogotá, Colombia
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Andrés Reyes;
Andrés Reyes
2Departamento de Química,
Universidad Nacional de Colombia
, Av. Cra. #45-03 Bogotá, Colombia
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Malgorzata Biczysko;
Malgorzata Biczysko
3Center for Nanotechnology Innovation @NEST,
Istituto Italiano di Tecnologia
, Piazza San Silvestro 12, I-56127 Pisa, Italy
and Scuola Normale Superiore
, Piazza dei Cavalieri 7, I-56126 Pisa, Italy
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Alexander O. Mitrushchenkov;
Alexander O. Mitrushchenkov
4
Université Paris-Est
, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée, France
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María Pilar de Lara-Castells
María Pilar de Lara-Castells
a)
1
Instituto de Física Fundamental (C.S.I.C.)
, Serrano 123, E-28006 Madrid, Spain
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a)
Author to whom correspondence should be addressed. Electronic mail: Pilar.deLara.Castells@csic.es
J. Chem. Phys. 138, 184113 (2013)
Article history
Received:
February 23 2013
Accepted:
April 17 2013
Citation
Néstor F. Aguirre, Pablo Villarreal, Gerardo Delgado-Barrio, Edwin Posada, Andrés Reyes, Malgorzata Biczysko, Alexander O. Mitrushchenkov, María Pilar de Lara-Castells; Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems. J. Chem. Phys. 14 May 2013; 138 (18): 184113. https://doi.org/10.1063/1.4803546
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