ISSN:
1432-2234
Keywords:
Localized molecular orbitals
;
Local basis sets
;
Direct energy minimization
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Two procedures are discussed for the direct variational optimization of localized molecular orbitals which are expanded in local subsets of the molecular basis set. It is shown that a Newton-Raphson approach is more efficient than an iterative diagonalization scheme. The effect of the basis-set truncation on the quality ofab-initio SCF results is investigated for Be, Li2, HF, H2O, NH3, CH4 and C2H6.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00574903
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