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211. SERORT: Löwdin Symmetric Orthogonalization by
Modified Series Method
by B. J. Duke, Department of Chemistry, University of Lancaster, Lancaster, England The subroutine computes S-1/2 where S is an overlap matrix over a set of functions fi-- The method has the advantage that it converges where the usual expansion method-- S = 1 + Z
fails to converge and is equivalent to the usual method where convergence is possible. FORTRAN IV Lines of Code: 438 Recommended Citation: B. J. Duke, QCPE 11, 211 (1972). |