ISSN:
1432-2234
Keywords:
Molecular two-electron integrals
;
r 12 methods
;
Cartesian Gaussians
;
Hermite functions
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The evaluation of a new form of two-electron integrals is required if the interelectronic distancer 12 is used as a variable in then-electron functions of electron correlation methods. The McMurchie-Davidson algorithm for the generation of molecular integrals over Gaussian-type functions is ideally suited to this. The new Gaussian integrals are formed from Hermite integrals overr 12 (rather than 1/r 12) by standard techniques. The Hermite integrals overr 12 itself are generated by a simple procedure with negligible computational effort. The key results are discussed in the context of general recursion formulas.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113067
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