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