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:
A new computation procedure for direct calculation of the density matrix in the LCAO version of the restricted Hartree-Fock-Roothaan open-shell theory is analyzed. It is proved that the procedure is quadratically convergent and stable to the round-off errors independently of the Fock operator spectrum. The dependence of the limit matrix of the initial matrix is examined.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270603