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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section04


261. CNDO/2-3R: CNDO for Third-Row Elements

by H. L. Hase and A. Schweig, Fachbereich Physikalische Chemie, UniversitO(a,,)t Marburg, Marburg/ Lahn, West Germany

This program is an extension of the usual CNINDO program (QCPE 141) to elements of the third row. Germanium, arsenic, selenium, and bromine are included. The method of extension and the choice of parameters have been described elsewhere [H. L. Hase and A. Schweig, Theor. Chim. Acta, 31, 215 (1973)].

The following subroutines of the CNINDO program have beenmodified:BLOCKDATA,INTGRL, SS, HUCKCL, SCFCLO, CPRINT, HUCKOP, SCFOPN, OPRINT. The subroutine COEFFT has been substituted by the subroutines COEFF, COEFFS, BINOM.

FORTRAN IV (IBM 360/370) Lines of Code: 1800 Recommended Citation: H. L. Hase and A. Schweig, QCPE 11, 261 (1974).


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