Considerations on Gaussian expanded generator coordinate wave functions

The recently developed integral discretization technique for the generator coordinate method is applied to discuss some features of Gaussian expanded wave functions. Using the hydrogen atom ground state, it is shown that the nuclear cusp problem has an interesting relation with the generator coordin...

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Veröffentlicht in:	International journal of quantum chemistry 1988-06, Vol.33 (6), p.555-561
Hauptverfasser:	Mohallem, José R., Trsic, Milan
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
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Beschreibung
Zusammenfassung:	The recently developed integral discretization technique for the generator coordinate method is applied to discuss some features of Gaussian expanded wave functions. Using the hydrogen atom ground state, it is shown that the nuclear cusp problem has an interesting relation with the generator coordinator weight function, which allows the production of accurate wave functions by an integration criterion.
ISSN:	0020-7608 1097-461X
DOI:	10.1002/qua.560330607