AMBER Archive (2006)

Subject: AMBER: resp

From: Fenghui Fan (fenghui_fan_at_yahoo.com)
Date: Sat Nov 25 2006 - 15:03:00 CST

Dear all,

I have the following ac input file:

-------------------------------
--Link1--
%chk=molecule
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2)
iop(6/42=6) opt

remark line goes here

1 1
    N -1.5610 -6.3170 13.8420
    H -1.1260 -7.1890 13.5780
    C -1.2580 -5.7560 15.1880
    H -2.1820 -5.5360 15.7030
    C -0.4500 -6.7740 15.9970
    H 0.3770 -7.1300 15.4040
    H -1.0860 -7.6050 16.2650
    S 0.1800 -5.9910 17.5030
    C -0.4460 -4.4700 15.0230
    O 0.6070 -4.4640 14.4180
   Zn 1.5170 -7.5220 18.5860

---------------------
I run gaussian and I got the gaussian.out, and I run
espgen and I got the esp file, then I run respgen and
I got the respin1 file and the respin2 file.

Then I run resp to get the respout1 file. However for
the qout_stage1, when I open it by vi, it is always
empty.

Furthermore, I try to run resp to get respout2. As for
this purpose the command needs -q qout_stage1, resp
cannot produce respout2 and the error message is
"Cannot open qout_stage1".

Will you please tell me what is wrong with my process
or input?

I am looking forward to getting your reply.

Best regards.

Fenghui Fan

 
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