Implementation of the interacting quantum atom energy decomposition using the CASPT2 method-Reference-Cited by-同舟云学术

Implementation of the interacting quantum atom energy decomposition using the CASPT2 method

Published:2021 Issue:48 Volume:23 Page:27508-27519
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Jara-Cortés Jesús¹^ORCID,Leal-Sánchez Edith²,Francisco Evelio³^ORCID,Pérez-Pimienta José A.¹^ORCID,Martín Pendás Ángel³^ORCID,Hernández-Trujillo Jesús²^ORCID

Affiliation:

1. Unidad Académica de Ciencias Básicas e Ingenierías, Universidad Autónoma de Nayarit, Tepic 63155, Mexico

2. Departamento de Física y Química Teórica, Facultad de Química, UNAM, México City 04510, Mexico

3. Departamento de Química Física y Analítica, Faculta de Química, Universidad de Oviedo, Oviedo 33006, Spain

Abstract

The IQA energy decomposition analysis at the CASPT2 level of theory allows to obtain chemical insight about multiconfigurational processes.

Funder

Consejo Nacional de Ciencia y Tecnología

Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México

Ministerio de Ciencia e Innovación

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02837E

Reference76 articles.

1. Nine questions on energy decomposition analysis

2. Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules

3. Acidity and basicity interplay in amide and imide self-association

4. Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

5. On the strength of hydrogen bonding within water clusters on the coordination limit

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