Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene-Reference-Cited by-同舟云学术

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene

Published:2017-10-17 Issue:11 Volume:13 Page:5343-5353
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Plasser Felix¹^ORCID,Mewes Stefanie A.²³^ORCID,Dreuw Andreas²^ORCID,González Leticia¹^ORCID

Affiliation:

1. Institute for Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währingerstrasse 17, 1090 Vienna, Austria

2. Interdisciplinary Center for Scientific Computing, Ruprecht-Karls-University, Im Neuenheimer Feld 205 A, 69120 Heidelberg, Germany

3. Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study (NZIAS), Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand

Funder

Bundesministerium f?r Wissenschaft, Forschung und Wirtschaft

Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences, University of Heidelberg

Austrian Science Fund

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00718

Reference99 articles.

1. Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

2. Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

3. Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor–Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene

4. Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes

5. Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

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