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Título: | Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems |
Autor: | Aguirre, Néstor F. CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Posada, Edwin; Reyes, Andrés; Biczysko, Malgorzata; Mitrushchenkov, Alexander O.; Lara Castells, María Pilar de CSIC ORCID | Fecha de publicación: | 2013 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 138: 184113-1- 184113-14 (2013) | Resumen: | 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)] 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 highlevel 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.© 2013 AIP Publishing | URI: | http://hdl.handle.net/10261/87471 | DOI: | 10.1063/1.4803546 | Identificadores: | doi: 10.1063/1.4803546 issn: 0021-9606 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
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