Wydział Chemii

Néstor F. Aguirre

Pablo Villarreal

Gerardo Delgado-Barrio

Edwin Posada

Andrés Reyes

Małgorzata Biczysko

Alexander O. Mitrushchenkov

María Pilar de Lara-Castells

2013

Journal of Chemical Physics

138

184113/1-184113/14

10.1063/1.4803546

Naukowa

Angielski

Artykuł

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 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.

http://dx.doi.org/10.1063/1.4803546

https://www.aip.org/