From owner-chemistry@ccl.net Sat Sep 15 01:35:02 2007
From: "Igor Filippov Contr igorf_+_helix.nih.gov" <owner-chemistry%a%server.ccl.net>
To: CCL
Subject: CCL:G: help:gussian 03:Error termination via Lnk1e in /nepdisk11/g03/l301.exe
Message-Id: <-35160-070915013231-19557-QFVkWDEHn2hdPvFzobcALA%a%server.ccl.net>
X-Original-From: "Igor Filippov [Contr]" <igorf^helix.nih.gov>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain
Date: Sat, 15 Sep 2007 01:32:22 -0400
Mime-Version: 1.0


Sent to CCL by: "Igor Filippov [Contr]" [igorf.:.helix.nih.gov]
To have an odd number of electrons combining to give zero total spin is
somewhat problematic. Have you considered setting a multiplicity of 2?
Or, alternatively,  are you sure that you want to have a charge of +1
and not 0?

Igor

On Fri, 2007-09-14 at 15:36 -0400, pragya chohan
pragyachohan/ahotmail.com wrote:
> Sent to CCL by: "pragya  chohan" [pragyachohan---hotmail.com]
> hi
> i m new to computational biology.i m doing a simulation in gaussian 03 of popc.
> i m getting this error:
>  Standard basis: 6-31G(d) (6D, 7F)
>  The combination of multiplicity 1 and   419 electrons is impossible.
>  Error termination via Lnk1e in /nepdisk11/g03/l301.exe 
> pls help asap.
> my .com file is:
> 
> %chk=Gaussian
>  B3LYP/6-31G* fopt
> 
> POPC
> 
> 1 1
> C   -0.2510    3.2520    3.3350
> O    0.3620    3.9930    2.5940
> C   -0.1840    1.7630    3.2650
> C    1.2750    1.3160    3.6060
> C    1.4260   -0.2330    3.8530
> C    1.1380   -1.0510    2.6150
> C    1.4880   -2.5000    2.8060
> C    0.8760   -3.4140    1.7060
> C    0.8990   -4.8580    2.0770
> C    0.1320   -5.6290    0.9810
> C   -0.1290   -7.1000    1.5280
> C    1.1270   -7.8660    1.9340
> C    0.7830   -9.3600    2.1530
> :
> H   -5.2550   -14.8970    5.3250
> <2 lines blank-- 
Igor Filippov [Contr] <igorf,,helix.nih.gov>


From owner-chemistry@ccl.net Sat Sep 15 20:27:00 2007
From: "Tom de Greef t.f.a.d.greef..tue.nl" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL:G: Geomview
Message-Id: <-35161-070915110042-8515-kHFpkl7C2Iv+RIxPaBmfiw{}server.ccl.net>
X-Original-From: "Tom de Greef" <t.f.a.d.greef .. tue.nl>
Date: Sat, 15 Sep 2007 11:00:39 -0400


Sent to CCL by: "Tom de Greef" [t.f.a.d.greef[#]tue.nl]
Dear all,
I am new relatively new to the field of comp. chemestry. I want to use the program geomview to visualise the solvent cavity as created by the PCM model. It should result in a file which I can open using the Geomview software. However, I have tried several input lines to let Gaussian make the file. I have used the following input line:
%chk=cisamineTDDFTPCM.chk
%mem=1024MB
%nproc=1
%rwf=z,2000MB,y,2000MB,t,2000MB,u,2000MB,v,2000MB,r,2000MB
 b3lyp/6-311+g(d,p) scrf=(pcm,read,solvent=chloroform) 

CisAmine

0 1
 O                 12.92110000    7.25760000   19.82850000
 O                  8.38320000    8.01440000   19.60130000
 O                  2.45790000    7.33120000   14.39380000
 O                  5.26930000    6.38830000   17.92100000
 N                  7.86850000    7.19620000   16.75470000
 H                  7.47620000    7.17490000   17.53890000
 N                 10.66290000    7.78690000   20.06620000
 N                  3.55880000    6.71520000   16.35900000
 C                  9.24140000    6.98150000   16.77500000
 C                  9.96560000    6.46710000   15.67710000
 H                  9.50270000    6.24750000   14.87640000
 C                 11.33850000    6.27620000   15.74260000
 H                 11.79950000    5.96380000   14.97300000
 C                 12.06040000    6.53260000   16.91360000
 H                 13.00070000    6.40110000   16.95830000
 C                 11.34120000    6.98490000   17.99780000
 C                  9.96810000    7.21280000   17.94110000
 C                 11.80720000    7.33320000   19.36860000
 C                  9.50890000    7.71570000   19.25490000
 C                 10.68650000    8.19820000   21.43690000
 C                 11.67450000    9.06850000   21.87090000
 H                 12.31850000    9.40350000   21.25750000
 C                 11.71760000    9.44880000   23.20560000
 H                 12.39150000   10.04860000   23.50530000
 C                 10.78130000    8.95660000   24.10200000
 H                 10.81580000    9.21840000   25.01440000
 C                  9.79820000    8.08620000   23.66900000
 H                  9.15920000    7.74910000   24.28710000
 C                  9.74100000    7.70300000   22.33280000
 H                  9.06290000    7.10910000   22.03300000
 C                  7.08340000    7.45010000   15.64340000
 C                  7.58010000    7.97410000   14.42840000
 H                  8.50810000    8.16160000   14.34500000
 C                  6.73720000    8.21860000   13.35710000
 H                  7.10950000    8.54410000   12.54610000
 C                  5.36000000    8.00300000   13.42630000
 H                  4.78940000    8.17470000   12.68630000
 C                  4.87210000    7.52750000   14.62680000
 C                  5.70520000    7.24990000   15.70560000
 C                  3.47630000    7.20800000   15.03660000
 C                  4.89270000    6.73630000   16.81900000
 C                  2.42550000    6.32110000   17.14560000
 C                  1.42100000    5.55340000   16.56500000
 H                  1.49030000    5.27920000   15.65790000
 C                  0.31780000    5.19210000   17.32500000
 H                 -0.37300000    4.67140000   16.93280000
 C                  0.21400000    5.58200000   18.64950000
 H                 -0.54700000    5.33550000   19.16140000
 C                  1.22780000    6.33380000   19.22420000
 H                  1.16390000    6.59200000   20.13730000
 C                  2.33780000    6.71420000   18.47540000
 H                  3.02720000    7.23560000   18.86930000

GEOMVIEW



However, this results in the following error:

Using the following non-standard input for PCM:
 GEOMVIEW
 End of line while reading PCM input.
 Error termination via Lnk1e in /usr/opt/gaussian/g03/l301.exe

Can someone help me with this problem??

Best regards,

Tom