Ab initio calculation of excited state energies using basis set optimization and open-shell Møller-Plesset perturbation theory

Glushkov, V. N.; Tsaune, A. Ya.

doi:10.1016/0009-2614(96)01038-x

Cited by 14 publications

(7 citation statements)

References 14 publications

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“…In general, the coefficients b

_{italici}^{0}

can be determined by minimizing the ES energy. Previous HF 36, 37, 39, 40 and present calculations show that the choice where ϕ

_{0 italicn}^{α}

is the highest occupied orbital in the GS Sladet (3), leads to a minimum energy for the ES. In the limit of a complete basis set, the schemes defined by (8) and (9), certainly, yield the same energy values.…”

Section: Ks Equations For Ess and Orthogonality For Reference Wavesupporting

confidence: 51%

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Constrained optimized potential method and second‐order correlation energy for excited states

Glushkov¹,

Gidopoulos

2007

Int J of Quantum Chemistry

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An optimized effective potential (OEP) approach based on density functional theory for individual excited states and a simple to implement method which takes the orthogonality constraints into account (TOCIA) for the Kohn-Sham determinants is developed with the aim of constructing the orbital-dependent correlation energy corrections. It is shown that the TOCIA methodology makes it possible to apply both the OEP experience and the perturbative second-order correction for the ground state to the excited state problem with the same computational effort. A performance of the proposed method is demonstrated by calculations of excitation energies for the Li atom and HeH and LiHe molecules at the different levels of approximation.

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“…In general, the coefficients b

_{italici}^{0}

can be determined by minimizing the ES energy. Previous HF 36, 37, 39, 40 and present calculations show that the choice where ϕ

_{0 italicn}^{α}

Section: Ks Equations For Ess and Orthogonality For Reference Wavesupporting

confidence: 51%

“…This result can be easily extended to the higher energy levels. For example, in the case of the second ES, the operator P

_{italicn}^{α}

should be substituted by the orthoprojector In practice the values λ ∼ 10 3 − 10 4 have provided the accuracy required 34, 37, 39.…”

Section: Ks Equations For Ess and Orthogonality For Reference Wavementioning

confidence: 99%

Constrained optimized potential method and second‐order correlation energy for excited states

Glushkov¹,

Gidopoulos

2007

Int J of Quantum Chemistry

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“…Substituting (17) into (14) and taking account of both the independence and the arbitrariness of the variations, we arrive at the following set of equations (see the previous work of Glushkov 33 for further details): Equation (20) is the generalization of Eq. (4) for open‐shell systems.…”

Section: Variationally Optimized Distributed Basis Sets In Restricmentioning

confidence: 99%

Distributed Gaussian basis sets: Variationally optimized s‐type sets for the open‐shell systems HeH and BeH

Glushkov

Wilson

2004

Int J of Quantum Chemistry

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“…This work was proposed in earlier work by one of us (VNG) [6][7][8] and developed further in Refs. [9][10][11][12][13][14][15]. The asymptotic projection method was shown to be a useful tool for solving a wide class of problems in quantum chemistry which can be cast in the form of an eigenvalue equation with constraints.…”

Section: Introductionmentioning

confidence: 99%

Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: I. Basics

Glushkov¹,

Gidopoulos²,

Wilson³

Frontiers in Quantum Systems in Chemistry and Physics

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An alternative approach to problems in quantum chemistry which can be written as an eigenvalue equation with orthogonality restrictions imposed on eigenvectors is reviewed. The basic tenets of a simply implemented asymptotic projection method for taking the necessary orthogonality constraints into account are presented. The eigenvalue equation for a modified operator is derived and the equivalence of the original and modified problem is rigorously demonstrated. The asymptotic projection method is compared with the conventional approach to constrained variational problems based on the elimination of off-diagonal Lagrange multipliers and with other methods. A general procedure for application of the method to excited state problems is demonstrated by means of calculations of excited state energies and excitation energies for the one-electron molecular systems, H + 2 and H ++ 3 .

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Ab initio calculation of excited state energies using basis set optimization and open-shell Møller-Plesset perturbation theory

Cited by 14 publications

References 14 publications

Constrained optimized potential method and second‐order correlation energy for excited states

Constrained optimized potential method and second‐order correlation energy for excited states

Distributed Gaussian basis sets: Variationally optimized s‐type sets for the open‐shell systems HeH and BeH

Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: I. Basics

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