Intermediate hamiltonian Hilbert space coupled cluster method: Theory and pilot application

Eliav Ephraim; Anastasia Borschevsky; K. R. Shamasundar; Pal Sourav; Uzi Kaldor

doi:10.1002/qua.22155

Intermediate hamiltonian Hilbert space coupled cluster method: Theory and pilot application

Eliav Ephraim
, Anastasia Borschevsky
, K. R. Shamasundar
, Pal Sourav
, Uzi Kaldor^*

^*Corresponding author for this work

School of Chemistry

Tel Aviv University
University of Stuttgart
CSIR - National Chemical Laboratory

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

The intermediate Hamiltonian state universal (Hilbert-space) coupled-cluster method is presented, using a formalism similar to that developed for the valence universal (Fock-space) approach. The method is expected to be applicable to many states not accessible by traditional multiroot multireference all-order size-extensive approaches. A pilot application to excited states of atomic beryllium shows good convergence and agreement with experiment and full CI values.

Original language	English
Pages (from-to)	2909-2915
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	109
Issue number	13
DOIs	https://doi.org/10.1002/qua.22155
State	Published - 5 Nov 2009

Keywords

Coupled cluster
Hilbert space
Intermediate Hamiltonian

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10.1002/qua.22155

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AU - Sourav, Pal

AU - Kaldor, Uzi

PY - 2009/11/5

Y1 - 2009/11/5

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AB - The intermediate Hamiltonian state universal (Hilbert-space) coupled-cluster method is presented, using a formalism similar to that developed for the valence universal (Fock-space) approach. The method is expected to be applicable to many states not accessible by traditional multiroot multireference all-order size-extensive approaches. A pilot application to excited states of atomic beryllium shows good convergence and agreement with experiment and full CI values.

KW - Coupled cluster

KW - Hilbert space

KW - Intermediate Hamiltonian

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ER -

Intermediate hamiltonian Hilbert space coupled cluster method: Theory and pilot application

Abstract

Keywords

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