An open-shell coupled-cluster method for the direct calculation of excitation energies is presented. As a first test, applications to atomic Be and Ne are carried out, with exact inclusion of T, and T2 operators and lowest-order inclusion of T3. Quasicomplete model spaces are used. Two ionization p
Direct calculation of excitation energies by the coupled-cluster method: Mg and Ar atoms
β Scribed by Uzi Kaldor
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 438 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
For excitation energy calculations using quasidegenerate MBPT or coupled-cluster (CC) theory, the hitherto chosen strategy has been to have particle-hole (p-h) determinants forming the model space and to use standard formalisms origlnally developed for complete model spaces. In view of our recent an
The coupled-cluster method in an open-shell version with non-Hen&an model interaction is applied for direct calculation of vertical ionization potentials of closed-shell molecular systems. The theory is illustrated by calculation of vertical ionization potentials of the water molecule. The calculate
A proccdurc IS rcstcd for duectly calcuhtmg ewuatton cncrg~ for spm-conservmg and spm-forlxddcn translnons usmg 3 spm-adapted coupled-cluster based hnear response theory The ewlted states are gencmted from the ground state through 3" evltatlon opcntor S, a combmatlon oivanous nh-np cwlt3tlons of spm
Excitation spectra of van der Waals (vdW) clusters show spectral shifts due to change in the stabilization energy in the ground and excited state. Ab initio calculations are applied to determine the structure and vibrational frequencies of vdW clusters like benzene...Ar and benzene...Ar 2 in the ele