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Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: difference energy and electric response properties

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Title Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: difference energy and electric response properties
 
Creator BHATTACHARYA, D
DUTTA, AK
GUPTA, J
PAL, S
 
Subject EXCITED-STATE PROPERTIES
OPEN-SHELL
EXCITATION-ENERGIES
TRIPLE EXCITATIONS
CONFIGURATION-INTERACTION
IONIZED STATES
DOUBLES METHOD
SINGLE
INCLUSION
5TH-ORDER
electric response properties
Fock space
similarity transformed Hamiltonian
perturbative order
 
Description A perturbative analysis of the ground-state similarity transformed Hamiltonian and its effect on the various Fock-space coupled cluster (FSCC) sectors is presented through calculation of ionisation potential, electron affinity, excitation energies and response properties. Various truncation schemes of the effective Hamiltonian are presented with explicit form of the defining equations. Based on such a truncation, the approximate methods are labelled as FSCC(n), where n represents the correlation energy of the ionised, electron attached or excited states corrected at least up to nth order within coupled cluster singles and doubles scheme (CCSD). A lower scaling CC2 type of approach (abbreviated as FS-CC2) is compared against the group of FSCC(n) methods for energies. Electric response properties have been compared and contrasted for the two lower scaling methods: FSCC(2) and FS-CC2. The various truncated methods are tested for a number of small molecules. The results obtained from a range of truncated methods are compared against full FSCCSD calculations.
 
Publisher TAYLOR & FRANCIS LTD
 
Date 2016-01-15T07:55:30Z
2016-01-15T07:55:30Z
2015
 
Type Article
 
Identifier MOLECULAR PHYSICS, 113(13-14SI)2046-2060
0026-8976
1362-3028
http://dx.doi.org/10.1080/00268976.2015.1059509
http://dspace.library.iitb.ac.in/jspui/handle/100/18103
 
Language en