ISSN:
0040-5744
Keywords:
Key words: CASSCF
;
Spin-coupled
;
VB
;
CASVB
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01129215
