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:
The exponential transformation of the molecular orbitals, that has been previously used to achieve a process with a convergence of quadratic quality in SCF closed-shell calculations [J. Chem. Phys. 72, 1452 (1980)] has been extended to UHF determinantal wave functions built from different orbitals for different spins. Explicit formulas are given for the first and second derivatives of the energy to be varied. The method is illustrated by UHF calculations for systems described as standard singlets (Li2 and F2) or triplets (NH) at the RHF approximation level, as well as for CH, CH2, CH3 molecular fragments in their valence states.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560200612