Creator:

Włoch Marta

Contributor:

Musiał Monika, Kucharski Stanisław A.

Abstract:

The recently developed equation-of-motion approach with full inclusion of the connected triple excitation [S. A. Kucharski, M. Włoch, M. Musiał, R. J. Bartlett, J. Chem. Phys., 115, 8263 (2001)] has been applied for the first time to calculate the adiabatic excitation energies. The two lowest excited states of the HCN molecule were studied and the equilibrium geometry and harmonic frequencies as well as the vertical excitation energies have been obtained and compared with the experimental data if the latter were available. The inclusion of the T3 operator improves the results by 0.10 to 0.25 eV depending on the basis set and the state considered.

Place of publishing:

Poznań

Publisher:

OWN

Date submitted:

2003.12.01

Resource Type:

artykuł

Format:

application/pdf

Language:

eng