Excited states of acetylene: a CASPT2 study
β Scribed by Karsten Malsch; Rupert Rebentisch; Petra Swiderek; Georg Hohlneicher
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 216 KB
- Volume
- 100
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
CASPT2 calculations based on CASSCF reference wavefunctions, using large atomic natural orbital basis sets, are reported for the lowest excited states of H2Fe(CO) 4. The excitation energies obtained with this accurate method are compared to the values from multireference contracted CI calculations b
## Abstract A method for computing secondβorder multiconfigurational perturbation theory (CASPT2) energy gradients numerically has been implemented and applied to a range of elementary organic chromophores, including 1,3 butadiene, acrolein, and two protonated Schiff bases. Geometries of ground and
## Abstract The HMgO and magnesium monohydroxide (HOMg) have been reinvestigated using the complete active space selfβconsistent field (CASSCF) and multiconfiguration secondβorder perturbation theory (CASPT2) methods with the contracted atomic natural orbital (ANO) basis sets. The geometries of all