An economical technique for forcing convergence in conventional SCF methods

We present an economical technique for ensuring convergence of the open- and closed-shell SCF methods. In this technique, the number of operations required is proportional to the square of the number of basis functions and all the employed quantities are present in any conventional SCF procedure. We...

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Bibliographic Details
Published in:The Journal of chemical physics 1983-01, Vol.79 (9), p.4407-4411
Main Authors: FERNANDEZ RICO, J, GARCIA DE LA VEGA, J. M, PANIAGUA, M, FERNANDEZ-ALONSO, J. I
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:We present an economical technique for ensuring convergence of the open- and closed-shell SCF methods. In this technique, the number of operations required is proportional to the square of the number of basis functions and all the employed quantities are present in any conventional SCF procedure. We test their efficacy with several numerical calculations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.446325