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Cited by 313

The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

Kurashige, Yuki, Yanai, Takeshi·2011·The Journal of Chemical Physics
DOI 10.1063/1.3629454
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Abstract

We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian.

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Metadata

Authors
Kurashige, Y., & Yanai, T.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2011-09-02
Volume
135
Issue
9
Pages
094104-094104
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.3629454
OpenAlex
W2052730670
Cited by
313
References
8
FWCI
6.95
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer. https://app.cochat.ai/papers/10.1063/1.3629454
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Kurashige, Y., & Yanai, T. (2011). Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer. The Journal of Chemical Physics. https://doi.org/10.1063/1.3629454

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