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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:

  • Gaussian
  • Turbomole
  • Molcas
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