hhu          

Working group for
high resolution molecular spectroscopy

                 s

Prof. Dr. Michael Schmitt 
Institut für Physikalische Chemie I
Universitätsstrasse 26.43.02.43
D-40225 Düsseldorf
Telefon:   0211/81 13691
Telefax:   0211/81 15195 
mschmitt@uni-duesseldorf.de




Ab initio calculations


Methods employed:

Ab initio calculations are performed to support the assignments of vibrational, vibronic, and rovibronic spectra.

Methods range from density functional theory (DFT) over second order perturbation theory (MP2) to coupled cluster calculations in the resolution of identity approximation (RICC2).

Geometries, dipole moments, transition dipole moments, and excitation energies of electronically excited states are characterized using configuration interation with single excitations (CIS), time-dependent density functional theory (TDDFT), complete active space self consitent field methods (CASSCF), its perturbative variant CASPT2 and multi-reference configuration interation (MRCI).

Program packages used for the calculations:

Gaussian98
Gaussian03
Turbomole
Molcas

Gaussian .log files and Molden .molf frequency files of selected molecular systems:

Gaussian .log and Molden frequency files can best be visualized using  interactive, three-dimensional molecular graphics packages like for instance Molden or Molekel
To the results section