Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory-Reference-Cited by-同舟云学术

Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory

Published:2016-08-15 Issue:9 Volume:12 Page:4347-4351
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Shiozaki Toru¹,Yanai Takeshi²

Affiliation:

1. Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States

2. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, Aichi 444-8585, Japan

Funder

Division of Chemistry

Air Force Office of Scientific Research

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00646

Reference44 articles.

1. Second‐order perturbation theory with a complete active space self‐consistent field reference function

2. A perspective on the CASPT2 method

3. Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

4. Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions

5. Munzarová, M. L.; Engels, B.InCalculation of NMR and EPR Parameters;Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.Wiley-VCH:Weinheim, 2004; Chapter 29 and 30, pp463–492.

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