Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals.

ABSTRACT: In this contribution, we present the implementation of a second-order complete active space-self-consistent field (CASSCF) algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals. The algorithm, called norm-extended optimization, guarantees convergence of the optimization, but it involves the full Hessian and is therefore computationally expensive. Coupling the second-order procedure with the Cholesky decomposition leads to a significant reduction in the computational cost, reduced memory requirements, and an improved parallel performance. As a result, CASSCF calculations of larger molecular systems become possible as a routine task. The performance of the new implementation is illustrated by means of benchmark calculations on molecules of increasin

SUBMITTER: Nottoli T 

PROVIDER: S-EPMC8582256 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature