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Volumn 82, Issue 1, 1985, Pages 299-310

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitale

Author keywords

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Indexed keywords

EID: 27344448074 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.448975 Document Type: Article

Times cited : (14640)

References (8)

1
- 33745770836
- (1984) J. Chem. Phys. , vol.82 , pp. 270
- Hay, P.J.¹ Wadt, W.R.²

2
- 0006073669
- (1984) J. Chem. Phys. , vol.82 , pp. 284
- Wadt, W.R.¹ Hay, P.J.²

3
- 84950575741
- The all-electron calculations employed a generalized (Ref. 4) [formula omitted] contraction of Watchers' (Ref. 5) [formula omitted] primitive basis set for Ca augmented by a generalized (Ref. 4) [formula omitted] contraction of a [formula omitted] set of primitive Gaussians obtained by energy optimization for the [formula omitted] state of Ca using the ECP and basis set for a Ca calculated previously (Ref. 2). The [formula omitted] basis was also used in the ECP calculations on CaO. The [formula omitted] basis of Dunning and Hay (Ref. 6) was used for oxygen and augmented with a diffuse p function to describe the negative ion (Ref. 6) and a single d polarization function (Ref. 6)

6
- 0004067957
- edited by H. F. Schaefer III (Plenum, New York)
- (1977) Methods of Electronic Structure Theory
- Dunning, T.H.¹ Hay, P.J.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.