Improved SCF convergence acceleration


  • P. Pulay

    1. Eötvös L. University, Department of General and Inorganic Chemistry, Budapest Muzeum Krt 6-8, Budapest 1088, Hungary
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    • On leave at the Department of Chemistry, University of Texas at Austin, Austin, Texas 78712.


An improved version of the direct inversion in the iterative subspace algorithm is developed. The method is significantly more efficient than the previous version, and is applicable to intrinsically divergent or slowly convergent cases. Comparisons indicate that the method is superior to the recently proposed quadratically convergent (QCSCF) method of Bacskay.