ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional (1985)

Ahlrichs, Reinhart ; Scharf, Peter ; Ehrhardt, Claus

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 82 (1985), S. 890-898

add to mindlist on the mindlist

Details

ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: A modification of the CI(SD) energy functional is proposed which leads to size consistency through the use of partial normalization denominators. The method is derived from simple principles: correct description of separated two-electron systems and certain invariance requirements. This approach is connected to CEPA-1. The theoretical framework allows for a simple rationalization of connections between CI(SD), CEPA-1, and the linear version of CP–MET. As demonstrative applications we report comparisons with full CI calculations for BH, NH3, H2O, HF, and Re, De for F2, N2, O2, Cl2, NO, and CO obtained for very large basis sets.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.448517

	Location	Call Number	Expected	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit