Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
105 (1996), S. 5915-5926
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
We investigate augmenting conventional Gaussian-type one-electron orbital basis sets with two-electron functions that have a Gaussian dependence on the interelectronic distance. We observe substantial improvements in calculated correlation energies for helium and neon atoms and for the water molecule. A feature of our approach is that there is no nonlinear optimization of the two-electron basis function parameters at all. © 1996 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.472432
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