Dear all,
Attached are 3 files. First I use Antechamber to get a
gaussian input file, which is input.ac. Then I run
gaussian to get the gaussian output file.Then I run
antechamber to get resp charges. However when I run
it, the following message occurs:
--------------------------
$AMBERHOME/exe/antechamber -fi gout -i gaussian.out -c
resp -fo ac -o gaussian.ac
For atom[11]:Zn1, the best APS is not zero, exit
Warning: the assigned bond types may be wrong, please
:
(1) double check the structure (the connectivity)
and/or
(2) adjust atom valence penalty parameters in APS.DAT,
and/or
(3) increase MAXVASTATE in define.h and recompile
bondtype.C
(4) increase PSCUTOFF in define.h and recompile
bondtype.C
Be cautious, use a large value of PSCUTOFF (>10)
will significantly increase the computer time
Error: cannot run "/home/local/amber9/exe/bondtype -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC
-f ac -j full" in judgebondtype() of antechamber.c
properly, exit
--------------------------
Will you please tell me how can I get the right resp
charge?
I am looking forward to getting your reply.
Best regards.
Fenghui Fan
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--Link1--
%chk=molecule
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt
remark line goes here
0 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
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Received on Sun Nov 26 2006 - 06:07:29 PST
