ISSN:
0040-5744
Schlagwort(e):
Key words: CASSCF
;
Spin-coupled
;
VB
;
CASVB
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract. Exact transformations of “N electrons in N orbitals” CASSCF structure spaces are examined that lead to modern valence bond representations, in which the total wavefunction is dominated by covalent structures built from a common product of nonorthogonal orbitals. The resulting descriptions of the electronic structure may be compared directly with those that arise in the spin-coupled (or full-GVB) approach. Using singlet methylene, methane and ozone as representative examples, various overlap-based and energy-based criteria are investigated for generating modern VB representations of “N in N” CASSCF wavefunctions, which we denote CASVB.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01129215
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