Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet–Triplet Gaps for Charge-Transfer Compounds-Reference-Cited by-同舟云学术

Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet–Triplet Gaps for Charge-Transfer Compounds

Published:2020-08-03 Issue:34 Volume:124 Page:6889-6898
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Servan Süleyman Aykut¹,Ünal Aslı¹,Hamarat Büşra¹,Bozkaya Uğur¹^ORCID

Affiliation:

1. Department of Chemistry, Hacettepe University, Ankara 06800, Turkey

Funder

T?rkiye Bilimsel ve Teknolojik Arastirma Kurumu

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c04555

Reference60 articles.

1. Optimization of orbitals for multiconfigurational reference states

2. Optimization and Characterization of a Multiconfigurational Self-Consistent Field (MCSCF) State

3. Matrix-Formulated Direct Multiconfiguration Self-Consistent Field and Multiconfiguration Reference Configuration-Interaction Methods

4. The Multiconfiguration Self-Consistent Field Method

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