ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
In explicitly correlated Møller–Plesset (MP2-R12) methods, the first-order wave function is expanded not only in terms of products of one-electron functions—that is, orbitals—but also in terms of two-electron functions that depend linearly on the interelectronic coordinates rij. With these functions, three- and four-electron integrals occur, but these integrals can be avoided by inserting a resolution of the identity (RI) in terms of the one-electron basis. In previous work, only one single basis was used for both the electronic wave function and the RI approximation. In the present work, a new computational approach is developed that uses an auxiliary basis set to represent the RI. This auxiliary basis makes it possible to employ standard basis sets in explicitly correlated MP2-R12 calculations.© 2002 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.1461814
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