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: (4)He2 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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http://dx.doi.org/10.1063/1.4803546 | DOI Listing |
J Chem Phys
September 2014
Department of Chemistry, Universidad Nacional de Colombia, Av. Cra. 30 #45-03, Bogotá, Colombia.
We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R.
View Article and Find Full Text PDFJ Chem Phys
May 2013
Departamento de Química, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, Guadalajara Jal., C. P. 44430, Mexico.
J Chem Phys
May 2013
Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid, Spain.
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.
View Article and Find Full Text PDFJ Chem Phys
January 2011
Department of Chemistry, Universidad Nacional de Colombia, Av. Cra. 30 #45-03, Bogotá, Colombia.
Nuclear quantum effects (NQE) on the geometry, energy, and electronic structure of the [CN·L·NC](-) complex (L = H, D, T) are investigated with the recently developed APMO/MP2 code. This code implements the nuclear molecular orbital approach (NMO) at the Hartree-Fock (HF) and MP2 levels of theory for electrons and quantum nuclei. In a first study, we examined the H/D/T isotope effects on the geometry and electronic structure of the CNH molecule at NMO/HF and NMO/MP2 levels of theory.
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