Question about MOPAC v5.0
I am trying to get MOPAC v 5.0 (QCPE #455) to perform some geometry
optimizations and hyperpolarizability calculations (using the
POLAR keyword) on some systems containing sulfur using the
AM1 Hamiltonian. The manual claims that AM1 is parametrized
for sulfur (p. 3-3), but, when the program runs, I am told
that only MNDO parameters are available, that it is dangerous
to mix parameters, but that I can specify "PARASOK" and
run the calculation anyway. The manual (also on p. 3-3)
does mention that if one wants to use Si or P with AM1,
one will get this message, but sulfur is supposed to be legal.
I hope I am not missing something obvious and bothering the
list, but comments, fixes, etc. are requested. I
am glad to summarize responses if there are any.
Please respond to cgorman[ AT ]xhmeia.caltech.edu or
cgorman[ AT ]citchem.bitnet. Thanks