Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies-Reference-Cited by-同舟云学术

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

Published:2010-02-08 Issue:3 Volume:6 Page:747-754
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Boström Jonas¹,Delcey Mickaël G.¹,Aquilante Francesco¹,Serrano-Andrés Luis¹,Pedersen Thomas Bondo¹,Lindh Roland¹

Affiliation:

1. Department of Theoretical Chemistry, Chemical Center, University of Lund, P. O. Box 124 S-221 00 Lund, Sweden, Department of Physical Chemistry, Sciences II, University of Geneva, Quai E. Ansermet 30, 1211 Geneva 4, Switzerland, Instituto de Ciencia Molecular, Universitat de València, P. O. Box 22085, ES-46071 Valencia, Spain, and Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P. O. Box 1033 Blindern, N-0315 Oslo, Norway

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct900612k

Reference49 articles.

1. Unbiased auxiliary basis sets for accurate two-electron integral approximations

2. Analytic derivatives for the Cholesky representation of the two-electron integrals

3. Density fitting with auxiliary basis sets from Cholesky decompositions

4. Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

5. Simplifications in the generation and transformation of two-electron integrals in molecular calculations

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