CCL: different MNDO parameter sets and partial charges
Dear CCLers,
I'm new in the field of modelling and I want to know something more about the
MNDO semiempirical method. Performing calculations of geometry optimization,
partial charges and vibrational frequencies of a particular molecule with the
the same method (MNDO) but with different programs results in different values
for bond lenghts/angles, charges, and modes. Obviously, the different software
packages use different MNDO parameter sets. I want to know, if they have names,
what sets are usually used (is there a standard or reference set?), and what the
"best" among them is; best means, of course, not a general variable,
but in my special case I would like to calculate accurate partial charges.
Apropos: which other semiempirical or ab initio method do you prefer for the
calculation of partial charges normally and why? So, this include implicit the
question how accurate a non-observable value can be...
Hope, these are not to many questions for one mail...
Thank you very much in advance!
Frank