Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.
J Chem Theory Comput
; 13(2): 451-459, 2017 Feb 14.
Article
em En
| MEDLINE
| ID: mdl-28094988
ABSTRACT
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (CD-DMRG-NEVPT2). With a parameter-free multireference perturbation theory approach at hand, the latter allows us to efficiently describe static and dynamic correlation in large molecular systems. We demonstrate the applicability of CD-DMRG-NEVPT2 for spin-state energetics of spin-crossover complexes involving calculations with more than 1000 atomic basis functions. We first assess, in a study of a heme model, the accuracy of the strongly and partially contracted variant of CD-DMRG-NEVPT2 before embarking on resolving a controversy about the spin ground state of a cobalt tropocoronand complex.
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MEDLINE
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En
Ano de publicação:
2017
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Article