Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems-Reference-Cited by-同舟云学术

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

Published:2016-03-03 Issue:10 Volume:120 Page:1756-1762
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Sancho-García J. C.¹,Pérez-Jiménez A. J.¹,Savarese M.²,Brémond E.²,Adamo C.²³⁴

Affiliation:

1. Departamento de Química Física, Universidad de Alicante, 03080 Alicante, Spain

2. CompuNet, Istituto Italiano di Tecnologia, via Morego 30, I-16163 Genoa, Italy

3. Institut de Recherche de Chimie Paris, IRCP CNRS UMR-8247, Chimie ParisTech, École Nationale Superieure de Chimie de Paris, 11 rue P. et M. Curie, F-75231 Paris Cedex 05, France

4. Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France

Funder

Ministerio de Econom?a y Competitividad

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b00994

Reference62 articles.

1. Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules

2. Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

3. Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

4. Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations

5. Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions

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