Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals-Reference-Cited by-同舟云学术

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Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals

Published:2015 Issue:47 Volume:17 Page:31434-31443
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kim Jaewook¹²³⁴,Hong Kwangwoo¹²³⁴,Choi Sunghwan¹²³⁴,Hwang Sang-Yeon¹²³⁴,Youn Kim Woo¹²³⁴

Affiliation:

1. Department of Chemistry

2. KAIST

3. Daejeon 305-701

4. Korea

Abstract

We developed a program code of CIS based on a numerical grid method and showed that Kohn–Sham orbitals from the Krieger–Li–Iafrate (KLI) approximation provide better reference configurations for CIS than the standard Hartree–Fock and Kohn–Sham orbitals.

Funder

National Research Foundation of Korea

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP00352K

Reference57 articles.

1. Theoretical and Computational Protein Design

2. Towards the computational design of solid catalysts

3. Computational design of biological catalysts

4. Computational methods for design of organic materials with high charge mobility

5. Designing artificial enzymes by intuition and computation

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