An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices
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...
Paper Details
Title
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices
Published Date
Dec 16, 2021
Volume
155
Issue
23
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