Hi Jiten,
I met the same problem while I tried to use antechamber.
The route section of Gaussian 98 input file is:
# B3LYP/6-31+G* pop=mk
I used antechamber, it gave message: Unit 10 Error on OPEN:
ANTECHAMBER.ESP
I used espgen:
espgen -i Sub_TS_PM3MM_631_G_Eng.log -o Sub_TS_PM3MM_631_G_Eng.esp
It generate nothing, and gave no message.
Could you tell, what is wrong with my calculation?
Thanks,
William
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu]On Behalf Of
Jiten
Sent: Saturday, March 06, 2004 9:55 PM
To: amber.scripps.edu
Subject: Re: AMBER: A Question about RESP
Hai,
You forget to put pop=mk in the Guassian input line. As as result there is
no esp point in your gaussian output file and you do not see anything in
your esp.out file. I am not dure if you need to use 6-31G** (Normally 6-31G*
is sufficient for resp charge fitting)
You can try the following
# hf(or b3lyp)/6-31g* 5d pop=(Minimal,MK) IOp(6/33=2, 6/41=10, 6/42=14)
Iop(6/42) can be varied from 5 10 17 depennding on the size of your
molecule. As your molecules has only 17 atoms you can use 17.
pop=(Minimal,MK) --- > Minimal is optional. I think it is teh default.
I hope it helps,
Jiten
----- Original Message -----
From: Ming-Hsun Ho
To: amber.scripps.edu
Sent: Sunday, March 07, 2004 12:28 AM
Subject: Re: AMBER: A Question about RESP
Hi, Jiten
Thanks for your help!
The Gaussian98 output file is
http://www.chem.ntnu.edu.tw/gla_xray_sp_z.log
I can use it for generating *.ac, *resp1.in and *resp2.in well,
so I think that the Gaussian98 output file is ok.
But I still need your check again!
Thanks again!
Ming-Hsun Ho
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon Mar 15 2004 - 15:53:00 PST
