Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian-Reference-Cited by-同舟云学术

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian

Published:2013-05-10 Issue:6 Volume:9 Page:2687-2696
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

DePrince A. Eugene¹,Sherrill C. David¹

Affiliation:

1. Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400250u

Reference52 articles.

1. Coulombic potential energy integrals and approximations

2. On some approximations in applications ofXα theory

3. Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

4. Integral approximations for LCAO-SCF calculations

5. Coupled‐cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks

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