Effect of three body transformed Hamiltonian (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" display="inline" overflow="scroll"><mml:mrow><mml:msub><mml:mrow><mml:mover accent="true"><mml:mrow><mml:mi>H</mml:mi></mml:mrow><mml:mrow><mml:mo stretchy="true">∼</mml:mo></mml:mrow></mml:mover></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>) through full connected triples on main and satellite ionization potentials computed via valence universal EIP-

Adhikari, Kalipada; Chattopadhyay, Sudip; Nath, Ranendu Kumar; De, B. K.; Sinha, D. K.

doi:10.1016/j.cplett.2009.04.012

Cited by 4 publications

(1 citation statement)

References 23 publications

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“…Similar developments in MRCC have been pursued by Pal et al 46 and, more recently, by Sinha and co-workers. 47 However, the IEs are not improved because no similar correction is applied to the reference state. The virtues of the method are therefore in studying final state properties, rather than ionization energies.…”

Section: Introductionmentioning

confidence: 99%

Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples

Manohar

Stanton

Krylov

2009

The Journal of Chemical Physics

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A noniterative N(6) triples energy correction is presented for the equation-of-motion coupled-cluster method with single and double substitutions for ionized states (EOM-IP-CCSD). The correction, which is size intensive, is derived using a second-order Rayleigh-Schrodinger perturbative treatment and is similar to the approach of Stanton and Gauss [Theor. Chim. Acta 93, 303 (1996)]. In the present implementation, only the target EOM-IP states are corrected, and the reference state is described by CCSD; the method is therefore more useful for the study of the target states themselves than ionization potentials. The performance of the correction, which demonstrates the caveat above, is demonstrated by applications to singlet methylene, BNB(-), nitrogen, carbon monoxide, acetylene, benzene, thymine, and adenine.

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Section: Introductionmentioning

confidence: 99%

Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples

Manohar

Stanton

Krylov

2009

The Journal of Chemical Physics

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Search of truncation of (N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock‐space coupled cluster approach

Adhikari¹,

Chattopadhyay

et al. 2013

J Comput Chem

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A valence-universal multireference coupled cluster (VUMRCC) theory, realized via the eigenvalue independent partitioning (EIP) route, has been implemented with full inclusion of triples excitations for computing and analyzing the entire main and several satellite peaks in the ionization potential spectra of several molecules. The EIP-VUMRCC method, unlike the traditional VUMRCC theory, allows divergence-free homing-in to satellite roots which would otherwise have been plagued by intruders, and is thus numerically more robust to obtain more efficient and dependable computational schemes allowing more extensive use of the approach. The computed ionization potentials (IPs) as a result of truncation of the (N-1) electron basis manifold involving virtual functions such as 2h-p and 3h-2p by different energy thresholds varying from 5 to 15 a.u. with 1 a.u. intervals as well as thresholds such as 20, 25, and 30 a.u. have been carefully looked into. Cutoff at around 25 a.u. turns out to be an optimal threshold. Molecules such as C2H4 and C2H2 (X = D,T), and N2 and CO (X = D,T,Q) with Dunning's cc-pVXZ bases have been investigated to determine all main and 2h-p shake-up and 3h-2p double shake-up satellite IPs. We believe that the present work will pave the way to a wider application of the method by providing main and satellite IPs for some problematic N-electron closed shell systems.

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Effect of three-body transformed Hamiltonian ( $$\tilde{H} _3 $$ H ~ 3 ) using full connected triple excitation coupled cluster operators on valence ionisation potentials of $$\hbox {Cl}_{2}$$ Cl 2 and $$\hbox {F}_{2}$$ F 2 computed via EIP-VUMRCCSD $$\uptau $$ τ scheme

Adhikari¹

2018

Pramana - J Phys

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Effect of three body transformed Hamiltonian (H∼3) through full connected triples on main and satellite ionization potentials computed via valence universal EIP-

Cited by 4 publications

References 23 publications

Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples

Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples

Search of truncation of (N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock‐space coupled cluster approach

Effect of three-body transformed Hamiltonian ( $$\tilde{H} _3 $$ H ~ 3 ) using full connected triple excitation coupled cluster operators on valence ionisation potentials of $$\hbox {Cl}_{2}$$ Cl 2 and $$\hbox {F}_{2}$$ F 2 computed via EIP-VUMRCCSD $$\uptau $$ τ scheme

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