Fanpy: A python library for prototyping multideterminant methods in <i>ab initio</i> quantum chemistry-Reference-Cited by-同舟云学术

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Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry

Published:2022-11-28 Issue:5 Volume:44 Page:697-709
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Kim Taewon D.¹²,Richer M.¹,Sánchez‐Díaz Gabriela¹,Miranda‐Quintana Ramón Alain²^ORCID,Verstraelen Toon³,Heidar‐Zadeh Farnaz⁴,Ayers Paul W.¹^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology McMaster University Hamilton Ontario Canada

2. Department of Chemistry and Quantum Theory Project University of Florida Gainesville Florida USA

3. Center for Molecular Modeling (CMM) Ghent University Ghent Belgium

4. Department of Chemistry Queen's University Kingston Ontario Canada

Funder

Canada Research Chairs

Natural Sciences and Engineering Research Council of Canada

Canarie

Compute Canada

University of Florida

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27034

Reference94 articles.

1. Flexible ansatz for N-body configuration interaction

2. A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals

3. Molpro: a general-purpose quantum chemistry program package

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