CCL: A problem

[Abhinav Tathe <goldenabhi]|[gmail.com>]

Dear,

you have to check with the charge on molecule and you can get the resolution also you can share the input file so ccl users can solve the problem. Also including %nprocshared and %nproclinda will specify the processing cores and nothing to do with the first error you got.

 thank you

Abhinav Tathe | Research Scholar | Dyestuff Tech.Dept, ICT,Mumbai.
| Mobile : +91 7666110210 | goldenabhi{:}gmail.com

 

 

On Thu, Apr 19, 2012 at 7:40 PM, Jussi Lehtola jussi.lehtola(-)helsinki.fi <owner-chemistry{:}ccl.net> wrote:

Sent to CCL by: Jussi Lehtola [jussi.lehtola a helsinki.fi]
On Thu, 19 Apr 2012 01:51:53 -0400
"Mohammed Aly eliwa Chemist.msaleh-,-yahoo.com"

<owner-chemistry ~~ ccl.net> wrote:
> Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:http://yahoo.com" target="_blank">yahoo.com]
> Hi all
>
> I got an error message during optimization for the singlet says:
> "The combination of multiplicity 1 and   869 electrons is impossible"

869 electrons CANNOT couple to a singlet. You need an even number of
electrons to be able to couple to a singlet.
--
--------------------------------------------------------
Mr. Jussi Lehtola, M. Sc.         Doctoral Student
jussi.lehtola ~~ helsinki.fi         Department of Physics
http://www.helsinki.fi/~jzlehtol  University of Helsinki
Office phone: +358 9 191 50 632   Finland
--------------------------------------------------------
Jussi Lehtola, FM                 Tohtorikoulutettava
jussi.lehtola ~~ helsinki.fi         Fysiikan laitos
http://www.helsinki.fi/~jzlehtol  Helsingin Yliopisto
Työpuhelin: (0)9 191 50 632
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