Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from ...
A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from ...
A potential-energy surface study of the 2A1 and low-lying dissociative states of the methoxy radical
Low-lying bound and dissociative states of the methoxy radical have been studied at C3v conformations using accurate ab initio quantum chemical techniques. A double-zeta quality basis set augmented wi...
Low-lying bound and dissociative states of the methoxy radical have been studied at C3v conformations using accurate ab initio quantum chemical techniques. A double-zeta quality basis set augmented wi...
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
J. Chem. Phys. 82, 299 (1985); doi:10.1063/1.448975
Issue Date: 1 January 1985
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Ab initio effective core potentials (ECP's) have been generated to replace the innermost core electron for third-row (K–Au), fourth-row (Rb–Ag), and fifth-row (Cs–Au) atoms. The outermost core orbitals—corresponding to the ns2np6 configuration for the three rows here—are not replaced by the ECP but are treated on an equal footing with the nd, (n+1)s and (n+1)p valence orbitals. These ECP's have been derived for use in molecular calculations where these outer core orbitals need to be treated explicitly rather than to be replaced by an ECP. The ECP's for the forth and fifth rows also incorporate the mass–velocity and Darwin relativistic effects into the potentials. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3s, 3p, 3d, 4s, 4p), (4s, 4p, 4d, 5s, 5p), and (5s, 5p, 5d, 6s, 6p) ortibals of the three respective rows.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
| History: | Received 31 July 1984; accepted 26 September 1984 |
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http://link.aip.org/link/?JCPSA6/82/299/1 |
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BibSonomy
KEYWORDS and PACS
ELECTRONIC STRUCTURE,
MOLECULES,
VALENCE,
ELECTRONS,
RELATIVITY THEORY,
WAVE FUNCTIONS,
POTENTIALS,
RELATIVISTIC CORRECTIONS
- 31.20.Ej
Electronic structure of atoms and molecules: theory Specific calculations and results Ab initio LCAO and SCF calculations - 31.20.Rx
Electronic structure of atoms and molecules: theory Specific calculations and results Valence bond calculations (ab initio or not); spin density and electron density calculations - YEAR: 1985
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (8)
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- P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1984).
- W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1984).
- The all-electron calculations employed a generalized (Ref. 4) [5s4p] contraction of Watchers' (Ref. 5) (14s11p) primitive basis set for Ca augmented by a generalized (Ref. 4) [2d] contraction of a (6d) set of primitive Gaussians obtained by energy optimization for the 3D state of Ca using the ECP and basis set for a Ca calculated previously (Ref. 2). The (6s)/[2d] basis was also used in the ECP calculations on CaO. The (9s5p)/[3s2p] 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).
- R. C. Raffenetti, J. Chem. Phys. 58, 4452 (1973).
- A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
- T. H. Dunning, Jr. and P. J. Hay, Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977).
- O. Gropen, U. Walgren, and L. Pettersson,
Chem. Phys. 66, 459 (1982 ). - P. J. Hay,
J. Am. Chem. Soc. 104, 7007 (1982 ).
