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  An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices

Kollmar, C., Sivalingam, K., Guo, Y., & Neese, F. (2021). An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices. The Journal of Chemical Physics, 155(23): 234104. doi:10.1063/5.0072129.

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Kollmar, Christian1, Author              
Sivalingam, Kantharuban2, Author              
Guo, Yang3, Author
Neese, Frank1, Author              
Affiliations:
1Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
2Research Group Wennmohs, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541706              
3Qingdao Institute for Theoretical and Computational Sciences, Shandong University, Qingdao, Shandong 266237, China, ou_persistent22              

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 Abstract: A factorization of the matrix elements of the Dyall Hamiltonian in N-electron valence state perturbation theory allowing their evaluation with a computational effort comparable to the one needed for the construction of the third-order reduced density matrix at the most is presented. Thus, the computational bottleneck arising from explicit evaluation of the fourth-order density matrix is avoided. It is also shown that the residual terms arising in the case of an approximate complete active space configuration interaction solution and containing even the fifth-order density matrix for two excitation classes can be evaluated with little additional effort by choosing again a favorable factorization of the corresponding matrix elements. An analogous argument is also provided for avoiding the fourth-order density matrix in complete active space second-order perturbation theory. Practical calculations indicate that such an approach leads to a considerable gain in computational efficiency without any compromise in numerical accuracy or stability.

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Language(s): eng - English
 Dates: 2021-09-202021-11-142021-12-16
 Publication Status: Published online
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/5.0072129
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 155 (23) Sequence Number: 234104 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226