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Journal articles
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.
https://hal-upec-upem.archives-ouvertes.fr/hal-00826204
Contributor : Alexander Mitrushchenkov Connect in order to contact the contributor
Submitted on : Monday, May 27, 2013 - 10:23:49 AM
Last modification on : Tuesday, October 19, 2021 - 4:08:52 PM
Contributor : Alexander Mitrushchenkov Connect in order to contact the contributor
Submitted on : Monday, May 27, 2013 - 10:23:49 AM
Last modification on : Tuesday, October 19, 2021 - 4:08:52 PM
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