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Development of the explicitly correlated Gaussian–nuclear orbital plus molecular orbital theory: Incorporation of electron–electron correlation

✍ Scribed by Hiroaki Nishizawa; Yutaka Imamura; Yasuhiro Ikabata; Hiromi Nakai

Book ID
113555558
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
342 KB
Volume
533
Category
Article
ISSN
0009-2614

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Colle-Salvetti-type correction for elect
Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory
✍ Yutaka Imamura; Hiroyoshi Kiryu; Hiromi Nakai 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 226 KB

## 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