Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree–Fock Method Based on the Infinite-Order Douglas–Kroll–Hess Relativistic Hamiltonian with Local Unitary Transformation-Reference-Cited by-同舟云学术

Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree–Fock Method Based on the Infinite-Order Douglas–Kroll–Hess Relativistic Hamiltonian with Local Unitary Transformation

Published:2016-04-21 Issue:5 Volume:12 Page:2181-2190
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nakajima Yuya¹,Seino Junji²,Nakai Hiromi¹²³⁴

Affiliation:

1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan

2. Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555, Japan

3. CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan

4. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520, Japan

Funder

Ministry of Education, Culture, Sports, Science, and Technology

Core Research for Evolutional Science and Technology, Japan Science and Technology Agency

Japan Society for the Promotion of Science

Waseda University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00928

Reference72 articles.

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2. The Effect of Retardation on the Interaction of Two Electrons

3. The relativistic theory of an atom with many electrons

4. Relativistic effects in structural chemistry

5. Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

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