Journal ArticleDOI
A spin-adapted linear response theory in a coupled-cluster framework for direct calculation of spin-allowed and spin-forbidden transition energies
Somnath Ghosh,Debashis Mukherjee,Subir Bhattacharyya +2 more
- Vol. 72, Iss: 1, pp 161-176
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TLDR
In this paper, a spin-adapted linear response theory in a coupled-cluster framework was proposed to calculate the spin-allowed and spin-forbidden transition energies from a single methodology.Abstract:
In this paper, we have spin-adapted our recently formulated linear response theory in a coupled-cluster framework. This allows us to calculate directly both the spin-allowed and the spin-forbidden transition energies from a single methodology. We have introduced rank-zero and rank-one spin operators to construct excitation operators for singlet-singlet and singlet-triplet transitions respectively and utilised the graphical methods of spin algebra to integrate the spin variables. It has been shown how a suitable parameterisation of the reduced Hugenholtz matrix elements of the excitation operator in terms of Goldstone matrix elements makes the resulting system of equations simple, compact and suitable for computer implementation. A pilot calculation has been performed to test the applicability of the theory.read more
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The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
TL;DR: In this paper, an equation of motion coupled-cluster (EOM-CC) method for the calculation of excitation energies is presented, which is based upon representing an excited state as an excitation from a ground state and the excitation energy is obtained by solving a non-Hermitian eigenvalue problem.
Journal ArticleDOI
A linear response, coupled‐cluster theory for excitation energy
Hideo Sekino,Rodney J. Bartlett +1 more
TL;DR: In this paper, expressions for static and dynamic properties in coupled-cluster (CC) theory are derived using diagrammatic techniques and shown how consideration of orbital relaxation effects in the theory introduces higher-order correlation effects.
Journal ArticleDOI
Equation of motion coupled cluster method for electron attachment
TL;DR: The electron attachment equation of motion coupled cluster (EA•EOMCC) method is derived in this paper, which enables determination of the various bound states of an (N+1)-electron system and the corresponding energy eigenvalues relative to the energy of an N•electron CCSD reference state.
Journal ArticleDOI
On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces
TL;DR: In this article, the authors study the open-shell coupled-cluster theories and examine the current theoretical status regarding the existence or non-existence of a linked-clusters theorem, ensuring the connectedness of the cluster amplitudes and the effective Hamiltonian.
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A critical assessment of coupled cluster method in quantum chemistry
Josef Paldus,Xiangzhu Li +1 more
References
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Journal ArticleDOI
Application of linear response theory in a coupled cluster framework for the calculation of ionization potentials
TL;DR: A previous application of linear response theory to the direct calculation of transition energies is extended in this article, where a linear response model is extended to the calculation of ionization potentials.
Journal ArticleDOI
Many‐body perturbation theory applied to H2
TL;DR: In this paper, the authors applied diagrammatic many-body perturbation theory to the H2 molecule using a discrete basis set composed of Gaussian orbitals, and three different zero-order potentials are tried.
Journal ArticleDOI
Exact Solution of the One‐Band π‐Electron Theory of Benzene
P. B. Visscher,L. M. Falicov +1 more
TL;DR: In this paper, the Pariser-Parr Hamiltonian for benzene is set up and solved exactly (complete configuration interaction), and the Hamiltonia parameters are determined so as to fit the experimental values of the observed excited states.
Journal ArticleDOI
Application of a spin-adapted coupled-cluster based linear response theory. Direct calculation of π -π * singlet and triplet excitation energies of conjugated systems
TL;DR: In this paper, a procedure is tested for directly calculating exciation energies for spin-conserving and spin-forbidden transitions using a spin-adapted coupled-cluster based linear response theory.
Journal ArticleDOI
Application of linear response function theory in a coupled-cluster framework
TL;DR: In this article, the authors apply linear response function theory in a coupled-cluster framework and show that linear response functions can be applied to a variety of problems in a wide range of applications.