We developed in this article a spin-adapted formiilation of the coupled-cluster based linear response theory (CC-LRT) for computing double-ionization potentials (DIPs), which may be experimentally observed by Auger spectroscopy. CC-LRT is a multireference generalization of the CC theory where the en
A linear response, coupled-cluster theory for excitation energy
β Scribed by Hideo Sekino; Rodney J. Bartlett
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 434 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Our recently developed and tested unitary multiconfigurational coupled-cluster electronic wavefunction method is extended to permit, for the first time, the analytical evaluation of energy derivatives. The unitary nature of this method admits a variational energy functional whose stationary nature p
We have investigated the relative computational efficacies of the open-shell coupled-cluster (OSCC) theory and the CC-based linear response theory (CC-LRT) for computing excitation energies directly. It is emphasized that the core-valence-extensive nature of OSCC and the core-extensive nature of CC-
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
Two triple excitation equation-of-motion coupled-cluster (EOM-CC) methods for excitation energies are derived, implemented, and tested. They are excited state analogues of the CC singles, doubles, and linearized triples (CCSDT-1) iterative method and the CCSD method with a noniterative inclusion of