Dear Amber users,
I used Antechamber for gaussian input preparation as follows
"antechamber -fi mol2 -i UNK.mol2 -o UNK.gau -fo gcrt -gv 1 -ge UNK.gesp"
My input file looks like this
"
--Link1--
%NProcShared=32
%chk=molecule
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt
# iop(6/50=1)
remark line goes here
0 1
C -7.0740000000 7.3430000000 49.5510000000
*
********************************************************************'***
H -10.7130000000 1.0580000000 46.5450000000
UNK.gesp
UNK.gesp
"
Why UNK.gesp is printed twice? And from this gaussian input I am getting
only one output file(UNK.gout).
Then how i can generate .esp file for resp fitting?
Any other alternative way?
Thanks
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Received on Wed Oct 10 2018 - 10:00:02 PDT
