Try asking here:
An independent Google Groups discussion forum exists for GAMESS users.
The group's home page is at: http://groups.google.com/group/gamess
On Tue, Nov 4, 2025 at 3:32 AM Stefan Ivanov via AMBER <amber.ambermd.org>
wrote:
> Dear Amber users, I am trying to calculate RESP charges with
> antechamber from GAMESS-US output. I see that I need a PUNCH file but I
> have never seen one and have idea what it should look like. The subject
> seems to be poorly documented. antechamber -i test.dat -fi gamess -o
> resp.mol2 -fo mol2 -c resp -eq 2 How can I generate a PUNCH file? What
> should it look like? Can someone please share one with me? This is my input
> to get Mulliken charges from GAMESS. Can someone suggest how I need to edit
> this to get a PUNCH file? Does the extension matter to antechamber - .log
> or .dat? # GAMESS INPUT FILE
> $SYSTEM MEMDDI=400 MWORDS=200 $END
> $CONTRL RELWFN=LUT-IOTC ISPHER=1 SCFTYP=RHF MAXIT=200
> DFTTYP=B3LYP RUNTYP=ENERGY ICHARG=0 MULT=1 $END
> $STATPT NSTEP=1000 $END
> $ELPOT IEPOT=1 WHERE=PDC $END
> $PDC PTSEL=CONNOLLY CONSTR=NONE $END
> $BASIS GBASIS=SPKRDZC $END
> $SCF DIRSCF=.TRUE. $END
> $DATA Cluster/6-31G C1 PT
>
>
>
>
> 78.0
>
> 0.0160321744
> -0.2082819868
> -0.1009437405 CL
>
>
>
>
> 17.0
> -1.6417024430
>
> 1.0103777598
> -1.2164634440 N
>
>
>
>
>
> 7.0
> -1.4166786092
> -1.1690025456
>
> 1.0116726610 CL
>
>
>
>
> 17.0
>
> 1.6725016009
> -1.4400559218
>
> 1.0016891461 N
>
>
>
>
>
> 7.0
>
> 1.4447375448
>
> 0.7532160924
> -1.2170189176 H
>
>
>
>
>
> 1.0
> -1.8522367882
> -0.5228264135
>
> 1.6734346056 H
>
>
>
>
>
> 1.0
> -0.9868294567
> -1.9341716738
>
> 1.5397591238 H
>
>
>
>
>
> 1.0
> -2.1592249953
> -1.5426330450
>
> 0.4163336616 H
>
>
>
>
>
> 1.0
>
> 0.9903508114
>
> 1.3584394432
> -1.9074080925 H
>
>
>
>
>
> 1.0
>
> 2.0433563725
>
> 0.0813681723
> -1.7026474615 H
>
>
>
>
>
> 1.0
>
> 2.0505937885
>
> 1.3258701187
> -0.6251075421
> $END
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
James Kress Ph.D., President
The KressWorks Foundation ©
An IRS Approved 501 (c)(3) Charitable, Nonprofit Organization
"Improving Lives One Atom At A Time" TM
(248) 573-5499
Learn More and Donate At:
http://www.kressworks.org
Confidentiality Notice | This e-mail message, including any attachments, is
for the sole use of the intended recipient(s) and may contain confidential
or proprietary information. Any unauthorized review, use, disclosure or
distribution is prohibited. If you are not the intended recipient,
immediately contact the sender by reply e-mail and destroy all copies of
the original message.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 04 2025 - 16:30:02 PST
