Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model.
C-PCM
Hartree-Fock
analytical Hessian
density functional theory
implicit solvation
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
30 Jul 2019
30 Jul 2019
Historique:
received:
07
01
2019
revised:
22
02
2019
accepted:
17
03
2019
pubmed:
3
4
2019
medline:
3
4
2019
entrez:
3
4
2019
Statut:
ppublish
Résumé
Calculation of vibrational frequencies for solvated systems is essential to study reactions in complex environments. In this paper, we report the implementation of the analytical self-consistent field Hessian at the Hartree-Fock and density functional theory levels in the framework of the conductor-like polarizable continuum model (C-PCM) into the ORCA quantum chemistry suite. The calculated vibrational frequencies agree very well with those computed through numerical differentiation of the analytical gradients. The deviation between both sets of data is smaller than 3 cm
Types de publication
Journal Article
Langues
eng
Pagination
1816-1828Subventions
Organisme : Deutsche Forschungsgemeinschaft
ID : SPP 1601
Organisme : Max-Planck-Gesellschaft
Organisme : RESOLV, University of Bochum
Informations de copyright
© 2019 Wiley Periodicals, Inc.