CCL:G: help:gussian 03:Error termination via Lnk1e in
/nepdisk11/g03/l301.exe
- From: "Igor Filippov [Contr]"
<igorf^helix.nih.gov>
- Subject: CCL:G: help:gussian 03:Error termination via Lnk1e in
/nepdisk11/g03/l301.exe
- Date: Sat, 15 Sep 2007 01:32:22 -0400
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>