ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Second-order multiconfigurational self-consistent field (MCSCF) calculation has been programmed on the basis of CNDO/INDO molecular orbital bases, in which the configuration space employed is restricted within pair-excitations. Test calculations have been carried out for 17 small molecules. All the MCSCF ground states of these molecules have been successfully converged to their respective optimal states by employing a simple weighting scheme. This procedure provides a great savings in computer time. The MCSCF calculation on azetidine required only 27 min on a HITAC M-680H. The MCSCF energies of HF, F2, and BH show improved behaviors up to large atomic distances (∼7au).
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560410604
