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Including nuclear quantum effects into highly correlated electronic structure calculations

Abstract : 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.
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Contributor : Alexander Mitrushchenkov <>
Submitted on : Monday, May 27, 2013 - 10:23:49 AM
Last modification on : Friday, June 19, 2020 - 7:52:04 PM

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N. Aguirre, P. Villarreal, G. Delgado-Barrio, E. Posada, A. Reyes, et al.. Including nuclear quantum effects into highly correlated electronic structure calculations. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (18), pp.184113. ⟨10.1063/1.4803546⟩. ⟨hal-00826204⟩



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