Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment-Reference-Cited by-同舟云学术

Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment

Published:2023-08-19 Issue:17 Volume:19 Page:5924-5937
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Scott Mikael¹^ORCID,Delcey Mickael G.¹²^ORCID

Affiliation:

1. Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden

2. Division of Theoretical Chemistry, Department of Chemistry, Lund University, SE-221 00 Lund, Sweden

Funder

Vetenskapsr?det

Carl Tryggers Stiftelse f?r Vetenskaplig Forskning

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00317

Reference40 articles.

1. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

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

3. Introduction ofn-electron valence states for multireference perturbation theory

4. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

5. An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces

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