Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method.

Cao, Yixiang; Halls, Mathew D; Friesner, Richard A

Cao, Yixiang; Halls, Mathew D; Friesner, Richard A.

Afiliación

Cao Y; Schrödinger Inc., 1540 Broadway, 24th Floor, New York, New York 10036, USA.
Halls MD; Schrödinger Inc., 9868 Scranton, Suite 3200, San Diego, California 92121, USA.
Friesner RA; Department of Chemistry, Columbia University, New York, New York 10027, USA.

J Chem Phys ; 160(8)2024 Feb 28.

Article en En | MEDLINE | ID: mdl-38385510

ABSTRACT

ABSTRACT

A pseudospectral implementation of nonadiabatic derivative couplings in the Tamm-Dancoff approximation is reported, and the accuracy and efficiency of the pseudospectral nonadiabatic derivative couplings are studied. Our results demonstrate that the pseudospectral method provides mean absolute errors of 0.2%-1.9%, while providing a significant speedup. Benchmark calculations on fullerenes (Cn, n up to 100) using B3LYP achieved 10- to 15-fold, 8- to 17-fold, and 43- to 75-fold speedups for 6-31G**, 6-31++G**, and cc-pVTZ basis sets, respectively, when compared to the conventional spectral method.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2024 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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