Thursday, December 1, 2011

"Missing" MOPAC parameters

A long, long time ago in a land far, far away I implemented MNDO, AM1, and PM3 in GAMESS.  This was done by taking chunks of code from MOPAC that contained contained the parameters, integral code, and Fock matrix builder.  In doing so, I never noticed that the parameter file contained more parameters than where published in the papers describing the method.  This conundrum came back to haunt us recently as we're trying to implement PM6.

Read the rest of the post over at Proteins and Wave Functions
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