Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory
✍ Scribed by Hiroaki Nishizawa; Minoru Hoshino; Yutaka Imamura; Hiromi Nakai
- Book ID
- 113555295
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 682 KB
- Volume
- 521
- Category
- Article
- ISSN
- 0009-2614
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## Abstract A Colle‐Salvetti (CS)‐type electron–nucleus correction in the nuclear orbital plus molecular orbital theory is proposed. The CS‐type correction is designed to satisfy the cusp condition for the electron–nucleus interaction. Since the CS‐type correction is expressed in terms of the elect
A new series of general formulas to evaluate the electron-repulsion integral (ERI) can be derived from modifying the Gauss-Rys quadrature formula. These named as "accompanying coordinate expansion (ACE) formulas" are capable of evaluating very fast EMS, especially for contracted Gaussian-type orbita
Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to in