Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory.
J Chem Phys
; 150(17): 174110, 2019 May 07.
Article
em En
| MEDLINE
| ID: mdl-31067896
ABSTRACT
Analytic gradient expressions for the algebraic diagrammatic construction (ADC) scheme for the polarization propagator up to third order are derived using a Lagrangian approach. An implementation within the Q-CHEM electronic structure package for excited-state nuclear gradients of the ADC(2), ADC(2)-x, and ADC(3) models based on restricted and unrestricted Hartree-Fock references is presented. Details of the implementation and the applicability of the newly derived gradients for geometry optimizations and the quality of the resulting structures are discussed.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Alemanha