Hi Jacopo
If you have Jaguar you can generate resp charges
Example of input file (ESP.in) :
MAEFILE: ABA.mae
&gen
basis=6-31G*
molchg=-1
icfit=1
ip172=2
&
entry_name: ABA
&zmat
O1 3.8718000000000 -50.2361000000000 7.2245000000000
C1 3.1316000000000 -49.2780000000000 6.8995000000000
O2 3.5610000000000 -48.1075000000000 6.8535000000000
C2 1.7186000000000 -49.5691000000000 6.5705000000000
C3 -0.0592000000000 -50.9948000000000 6.4011000000000
C4 -0.9536000000000 -52.0849000000000 6.4146000000000
C5 -2.3089000000000 -51.8726000000000 6.0773000000000
C6 -2.7528000000000 -50.5878000000000 5.7200000000000
C7 -1.8514000000000 -49.5039000000000 5.7068000000000
C8 -0.4753000000000 -49.6825000000000 6.0507000000000
C9 0.6554000000000 -48.7964000000000 6.1719000000000
C10 0.6195000000000 -47.3137000000000 5.9496000000000
C11 0.2592000000000 -46.5733000000000 7.2461000000000
C12 -0.2682000000000 -45.1542000000000 7.0159000000000
O3 -1.4266000000000 -45.1828000000000 6.1895000000000
C13 -2.6770000000000 -45.3015000000000 6.7518000000000
C14 -2.9170000000000 -45.6759000000000 8.0958000000000
C15 -4.2343000000000 -45.8324000000000 8.5752000000000
C16 -4.4648000000000 -46.3044000000000 9.9964000000000
C17 -5.3341000000000 -45.5816000000000 7.7206000000000
Cl1 -6.9496000000000 -45.7880000000000 8.3010000000000
C18 -5.0974000000000 -45.1838000000000 6.3837000000000
C19 -6.2586000000000 -44.9543000000000 5.4353000000000
C20 -3.7754000000000 -45.0569000000000 5.9068000000000
H1 -0.6099000000000 -53.0639000000000 6.6886000000000
H2 -3.0079000000000 -52.6920000000000 6.0927000000000
H3 -3.7876000000000 -50.4245000000000 5.4565000000000
H4 -2.2150000000000 -48.5192000000000 5.4339000000000
H5 -0.1070000000000 -47.0886000000000 5.1675000000000
H6 1.5805000000000 -46.9587000000000 5.5729000000000
H7 1.1251000000000 -46.5601000000000 7.9062000000000
H8 -0.5106000000000 -47.1361000000000 7.7765000000000
H9 0.4899000000000 -44.5605000000000 6.4974000000000
H10 -0.4532000000000 -44.6511000000000 7.9623000000000
H11 -2.1047000000000 -45.8852000000000 8.7746000000000
H12 -5.0633000000000 -45.5829000000000 10.5539000000000
H13 -4.9883000000000 -47.2627000000000 9.9924000000000
H14 -3.5238000000000 -46.4500000000000 10.5302000000000
H15 -5.9144000000000 -44.6062000000000 4.4587000000000
H16 -6.8176000000000 -45.8821000000000 5.2865000000000
H17 -6.9402000000000 -44.2052000000000 5.8399000000000
H18 -3.6027000000000 -44.7867000000000 4.8774000000000
N1 1.2925000000000 -50.8807000000000 6.6907000000000
H19 1.9238000000000 -51.5961000000000 7.0008000000000
&
Launch Command: jaguar run ESP.in
Output will be ESP.resp file
Best regards,
Artem Shekhovtsov
On Wed, May 17, 2017 at 11:11 AM, Jacopo Sgrignani <sgrigna.gmail.com>
wrote:
> Dear All
> I would like to ask you if there are some 'easy' alternatives to generate
> resp charges with
> antechamber without using Gaussian.
>
> I had a look to the list but I'm not sure of the present situation because
> some messages are quite old.
>
> In our lab we have some QM packages as Jaguar, Orca and I have experience
> with Cp2k.
>
> Thanks in advance
>
> Jacopo
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Received on Wed May 17 2017 - 02:00:03 PDT
