ISSN:
1432-2234
Schlagwort(e):
Atomic orbitals
;
LCAO-SCF
;
Bielectronic integrals
;
Helmholtz equation
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary An alternative method for the evaluation of matrix elements required in an LCAO-SCF calculation is presented. It is based on the use of solutions of the Helmholtz equation within a spherical domain for expanding charge distributions with boundary conditions devised to make the electrostatic-potential integral particularly simple. This method allows the systematic evaluation of bielectronic integrals to be performed for any type of atomic orbitals.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01114787
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