Hi all.
Well, I'm a new user of the resp program, and I would like to ask a
question. I was trying to reproduce some resp results (to be more
specific, the water and ethylene examples available with resp, and the
ccl4 results published in the J. Phys. Chem. B, 1998, 102, 8070-8079)
using the gamess program together with the script available at the amber
hompage (using the RHF/6-31G* Basis Set). The problem is that, unless the
units obtained seems to be in bohr, and shows a good agreement with the
demo files, I couldn't get the correct charges from it. For example, the
obtained atomic charges for the water atoms are -0.816154 and 0.408077,
while in the example they are -0.568182 and 0.284091.
Any suggestion will be very welcome. ;-)))
Without nothing more to ask, and apologizing myself for taking so
much of your time,
Sincerally yours,
Jones de Andrade
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* Jones de Andrade *
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* Theoretical Chemistry Group * Grupo de Quimica Teorica *
*
http://www.iq.ufrgs.br/theochem.html *
* Institute of Chemistry * Instituto de Quimica *
*
http://www.iq.ufrgs.br/ *
* Universidade Federal do Rio Grande do Sul *
*
http://www.ufrgs.br/ *
* Brasil *
***********************************************************
* E-mail:johannes_at_iq.ufrgs.br *
* ICQ UIN: 17929775 *
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* "We turn molecules into numbers, *
* and numbers into molecules..." *
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Received on Tue Jun 26 2001 - 10:44:02 PDT
