2013
DOI: 10.1063/1.4793277
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Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework: An efficient and novel approach

Abstract: Within the Fock-space multi-reference coupled cluster framework, we have evaluated the electronic transition dipole moments, which determine absorption intensities. These depend on matrix elements between two different wave functions (e.g., ground state to the excited state). We present two different ways, to calculate these transition moments. In the first method, we construct the ground and excited state wave functions with the normal exponential ansatz of Fock-space coupled cluster method and then calculate… Show more

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Cited by 25 publications
(24 citation statements)
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“…Considering that the optical transition is an adiabatic transition, we express the transition dipole moment M in terms of the oscillator strength f osc and the average frequency of the emitted photon ω avg [36] via…”
Section: Recombination Ratesmentioning
confidence: 99%
“…Considering that the optical transition is an adiabatic transition, we express the transition dipole moment M in terms of the oscillator strength f osc and the average frequency of the emitted photon ω avg [36] via…”
Section: Recombination Ratesmentioning
confidence: 99%
“…Very recently, this strategy has been used by Pal and co-workers for evaluation of ETDM within effective Hamiltonian framework. 96 Calculation of electronic TDM within IHFSMRCC framework can also be seen as a possible application of our present work, apart from evaluation of energy derivatives. Finally, in our opinion, this formulation may emerge as an attractive candidate for accurate and efficient evaluation of excited state properties in routine applications, which is probably one of the most essential criteria for establishing a theoretical framework as a method of first choice.…”
Section: Discussionmentioning
confidence: 95%
“…We have already mentioned in a previous article (see Ref. [ ) that FSCC‐T and FSCC‐Λ gives size‐intensive dipole strengths. Because the formulation of FSCC‐ΛT also involves a connected form [Eq.…”
Section: Inferencementioning
confidence: 87%
“…Quite recently, Bhattacharya et al implemented a couple of formalisms, one using a straightforward conjugate of the ground and excited state (called FSCC‐T) and the other involving a biorthogonal approach for the left or conjugate ground and excited states (FSCC‐Λ). The first one involves a nonterminating series in the context of coupled cluster method, thus requiring a forced truncation.…”
Section: Introductionmentioning
confidence: 99%