Simulation of electronic and geometric degrees of freedom using a kink-based path integral formulation: application to molecular systems.
J Chem Phys
; 122(16): 164112, 2005 Apr 22.
Article
em En
| MEDLINE
| ID: mdl-15945677
ABSTRACT
A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and electronic degrees of freedom. The results for CH4, NH3, and H2O demonstrate this method to be accurate for both geometries and energies. A comparison with density functional theory (DFT) and second-order Moller-Plesset (MP2) level calculations show the path integral approach to produce energies in close agreement with MP2 energies and geometries in close agreement with both DFT and MP2 results.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2005
Tipo de documento:
Article