Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm.

Yang, Emily L; Spencer, Ryan J; Zhanserkeev, Asylbek A; Talbot, Justin J; Steele, Ryan P

Yang, Emily L; Spencer, Ryan J; Zhanserkeev, Asylbek A; Talbot, Justin J; Steele, Ryan P.

Afiliación

Yang EL; Department of Chemistry, The University of Utah, 315 S 1400 E, Salt Lake City, Utah 84112, USA.
Spencer RJ; Henry Eyring Center for Theoretical Chemistry, The University of Utah, 315 S 1400 E, Salt Lake City, Utah 84112, USA.
Zhanserkeev AA; Department of Chemistry, The University of Utah, 315 S 1400 E, Salt Lake City, Utah 84112, USA.
Talbot JJ; Henry Eyring Center for Theoretical Chemistry, The University of Utah, 315 S 1400 E, Salt Lake City, Utah 84112, USA.
Steele RP; Department of Chemistry, The University of Utah, 315 S 1400 E, Salt Lake City, Utah 84112, USA.

J Chem Phys ; 159(8)2023 Aug 28.

Article en En | MEDLINE | ID: mdl-37606324

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: J Chem Phys Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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