Near-exact nuclear gradients of complete active space self-consistent field wave functions.

Smith, James E T; Lee, Joonho; Sharma, Sandeep.

Smith JET; Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA.
Lee J; Department of Chemistry, Columbia University, New York, New York 10027, USA.
Sharma S; Department of Chemistry, University of Colorado Boulder, Boulder, Colorado 80309, USA.

J Chem Phys ; 157(9): 094104, 2022 Sep 07.

Article en En | MEDLINE | ID: mdl-36075733

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2022 Tipo del documento: Article

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2022 Tipo del documento: Article