Use of stabilization by uniformly charged sphere for the resonance states calculations

Kharlampidi, D. D.; Dementiev, A. I.; Адамсон, С. О.

doi:10.1134/s0036024410040163

Cited by 9 publications

(2 citation statements)

References 16 publications

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“…The first stabilization technique is based on embedding a negative ion in a positively charged cage. [42][43][44][45] The method has been used, for example, to study the resonance 2 + u states of H − 2 . 42,43 In these studies, the charged cage was used to carry out self-consistent field (SCF) calculations determining the resonance orbital (occupied by the excess electron).…”

Section: Figmentioning

confidence: 99%

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references

Kuś

Krylov

2011

The Journal of Chemical Physics

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The charge-stabilization method is applied to double ionization potential equation-of-motion (EOM-DIP) calculations to stabilize unstable dianion reference functions. The auto-ionizing character of the dianionic reference states spoils the numeric performance of EOM-DIP limiting applications of this method. We demonstrate that reliable excitation energies can be computed by EOM-DIP using a stabilized resonance wave function instead of the lowest energy solution corresponding to the neutral + free electron(s) state of the system. The details of charge-stabilization procedure are discussed and illustrated by examples. The choice of optimal stabilizing Coulomb potential, which is strong enough to stabilize the dianion reference, yet, minimally perturbs the target states of the neutral, is the crux of the approach. Two algorithms of choosing optimal parameters of the stabilization potential are presented. One is based on the orbital energies, and another--on the basis set dependence of the total Hartree-Fock energy of the reference. Our benchmark calculations of the singlet-triplet energy gaps in several diradicals show a remarkable improvement of the EOM-DIP accuracy in problematic cases. Overall, the excitation energies in diradicals computed using the stabilized EOM-DIP are within 0.2 eV from the reference EOM spin-flip values.

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Section: Figmentioning

confidence: 99%

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references

Kuś

Krylov

2011

The Journal of Chemical Physics

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“…The first one is a spherical potential embedding a molecule (the potential can be represented either approximately, by point charges, or analytically, by an exact spherical potential). [26][27][28][29][30] We will refer to this approach as the charged cage method. In the second approach, the nuclear charge variation (NCV) method, the stabilizing potential is produced by scaling the charge of each nucleus by a certain value.…”

Section: Introductionmentioning

confidence: 99%

De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method

Kuś

Krylov

2012

The Journal of Chemical Physics

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Charge stabilization improves the numeric performance of double ionization potential equation-of-motion (EOM-DIP) method when using unstable (autoionizing) dianion references. However, the stabilization potential introduces an undesirable perturbation to the target states' energies. Here we introduce and benchmark two approaches for removing the perturbation caused by the stabilization. The benchmark calculations of excitation energies in selected diradicals illustrate that the so-called core correction based on evaluating the perturbation in a small basis set is robust and yields reliable EOM-DIP values, i.e., the errors of 0.0-0.3 eV against a similar-level coupled-cluster approach.

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Application of the Uniformly Charged Sphere Stabilization for Calculating the Lowest 1 S Resonances of H −

Адамсон

Kharlampidi

Dementiev

2013

Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology

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Use of stabilization by uniformly charged sphere for the resonance states calculations

Cited by 9 publications

References 16 publications

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references

De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method

Application of the Uniformly Charged Sphere Stabilization for Calculating the Lowest 1 S Resonances of H −

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