Hi£¬all
I used antechamber implemented in AMBER11package to derive Resp charge for a organic molecule£ºdiethylamine. Its consists of 17 atoms, and a net charge of +1. I followed the following procedure to derive resp charge:
[1] Optmized at HF/6-31g* and did single point energy calculation#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/41=10) iop(6/42=8)
will creat "name.log", and sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000
[2] Then i used antechamber the following command to derive resp charge
antechamber -i name.log -fi gout -o name.prepi -fo prepi -c resp -s 2
This will creat the required resp input files for our molecule,the resp charges will end up in the "name.prepi" file,but the charge of all atoms is 0.000002 in the 'name.prepi' file .
Can anyone help me to derive resp charge for this system..
Thank you in advance for you hep.
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Received on Sun Sep 22 2013 - 20:00:02 PDT
