The coupled-cluster method with singte, double and triple excitations (CCSDT or SUB3) is applied to a system with up to six electrons outside a closed shell. The Ne atom and its ions serve as a test case. Starting from Ne\*+, electrons are added one at a time ah the way to Ne. Ionization potentials
High sectors in the Fock space coupled-cluster method
โ Scribed by S.R. Hughes; Uzi Kaldor
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 437 KB
- Volume
- 194
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Intermediate Hamiltonian techniques are used to investigate the problem of multiple solutions of the Fock-space coupled-cluster methods. Two intermediate Hamiitonian schemes are presented, based upon similarity transformations that unlike the wave operator formalism allow for following the complete
We propose a highly correlated scheme for implementing a Fock-space multireference coupled-cluster theory for computing directly ionization potentials ( IPs). We include all the single and double excitation cluster amplitudes and certain contributions from the triples which contribute at third and f
It is proposed that the calculation of non-dynamical electronic correlation effects by the complete active space self-consistent field (CASSCF) method can be extended by the inclusion of dynamical correlation effects through the use of a suitably modified single-reference coupled-cluster (CC) proced
Our recent open-shell coupled-cluster (CC) theory for incomplete model spaces, having valence holes and valence particles, is cast in an alternative form having computational advantages. An eigenvalue-independent partitioning technique in Fock space converts the CC equations for each m-hole, n-part
The linked-cluster theorem (LCT) holds good in open-shell coupled-cluster theory Car incomplete model spaces provided the intermediate normalization condition (IN) for the eigenfunctions is abandoned. The crucial requirement for proving the LCT is the valence u~vers~ty of the wave operator 52. Thus