An overlap criterion for selection of core orbitals
β Scribed by Amy J. Austin; Michael J. Frisch; John A. Montgomery; George A. Petersson
- Publisher
- Springer
- Year
- 2002
- Tongue
- English
- Weight
- 116 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract Using a modified form of Sharma's method for the expansion of a Slaterβtype orbital in spherical harmonics about a displaced center, a general expression for the overlap integral between two orbitals is derived that is equivalent to that given by Sharma. By use of a simple kind of βcomp
An alternative crlterlon, which enforces Gaussian expansions of Sister-type atomic orbltals to have similar shortrange and long-range slltabll!tle& IS used Such an approxunntlon 1s deduced from welghted cxpnnslons recently prcposed by Ehrenson U-I thlsJoulna1 These new expsnaors should clarify scal
A strategy is presented for the calculation of two-center overlap integrals over Slater-type orbitals. Displaced orbitals are expanded in spherical harmonics with Lowdin β£-functions Γ€s coefficients. The exponentials in the β£-functions are expanded, leading to representation in terms of stored E and