ISSN:
1432-2234
Keywords:
MRCPA
;
MRSDCI
;
Wave operator
;
Bloch equation
;
Size consistency
;
Supermolecule
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary MRCPA (multireference coupled pair approximation) is formulated by the use of the wave operator formalism and Rayleigh-Schrödiner perturbation theory with special selection of the unperturbed part of the electronic Hamiltonian. By considering super molecule, it is shown that the theory is size consistent with the help of the new formalism. The method has been tested for three simple systems, H2O, FH, and O2.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01112984
Permalink