Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
115 (2001), S. 5033-5040
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We show that the exact ground state wave function for an arbitrary two-body Hamiltonian can be exactly represented by a single reference coupled cluster wave function employing a general two-particle cluster operator. This can be used to construct a set of approximate methods that converge to the exact result and are in some sense complementary to the standard approach of including successively double, triple, quadruple, ..., excitations. We present exploratory variational results for the neon atom and the dissociation of N2 to demonstrate the strengths and weaknesses of these generalized coupled cluster approximations. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1390516
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