Re: CCL:NDDO semiempirical parameters


Guilherme Menegon asked,

1) Do you have any routine or the iterative formulas to obtain the derived parameters, rho1 and rho2, from the optimized ones (namely 1 center 2 electron integrals, g_ij, and zeta_i) ??

The recursive, iterative procedures for obtaining these parameters were first described in M. J. S. Dewar and W. Thiel. Ground States of Molecules, 38. The MNDO Method. Approximations and Parameters. J. Am. Chem. Soc., 99:4899-4907, 1977.

For a brief discussion, please see: http://www.cachesoftware.com/mopac/Mopac2002manual/node447.html

Jimmy


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