Efficient vibrationally correlated calculations using <i>n</i>-mode expansion-based kinetic energy operators-Reference-Cited by-同舟云学术

Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators

Published:2024 Issue:15 Volume:26 Page:11469-11481
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bader Frederik¹^ORCID,Lauvergnat David²^ORCID,Christiansen Ove¹^ORCID

Affiliation:

1. Department of Chemistry, Aarhus University, DK-8000 Aarhus C, Denmark

2. Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, Orsay 91405, France

Abstract

We find kinetic energy operator (KEO) models based on n-mode expansions to be flexible, systematically improvable and accurate KEO representations in vibrationally correlated calculations in curvilinear coordinate systems.

Funder

Alexander von Humboldt-Stiftung

Danmarks Frie Forskningsfond

Danmarks Grundforskningsfond

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00423J

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