[molpro-user] Regardin open shell singlet calculation

[Rameswar Bhattacharjee]

Thanks Kirk for your suggestion.I have a system of inorganic complex and I
have done a single point calculation of the system assuming it is a singlet.
But how I will do the same calculation assuming that the system is in
triplet state.My input for triplet state is shown below


-----------------
 uhf;


{multi;occ,108,0;closed,106,0;
config,wf,214,1,2;state,1;
}
-------------------

The error is coming like that

---------------
 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE
GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME


 ERROR WRITING        10507 WORDS AT OFFSET 2436716017. TO FILE 5
IMPLEMENTATION=df   FILE HANDLE=  1025  IERR=-63456
 ? Error
 ? I/O error
 ? The problem occurs in writew
-----------------------

So I am not able to get the triplet energy.Is there any mistake in the
input.I am using nosym keyword here.
Thank you once again for your kind reply.





On Fri, Mar 6, 2015 at 3:01 AM, Kirk Peterson <kipeters at wsu.edu> wrote:

> Dear Rameswar,
>
> the wf command is the same as any singlet, it's your occ and closed cards
> that are most important in this case, i.e., you need to have at least 2
> open shells
>
> regards,
>
> -Kirk
>
> On Mar 4, 2015, at 8:32 PM, Rameswar Bhattacharjee <rameswarb22 at gmail.com>
> wrote:
>
> Dear All,
> I want to perform a single point calculation using "multi" method.Now if
> my system is open shell singlet than, how I will define my "wf" card for
> the system?  Any suggestion will be highly appreciated.Thank you
>
>
> --
>
> ---------------------------------------------------------------------------------------------
> *"The man who makes no mistakes does not usually make anything."*
> *                                  Edward John Phelps (1822-1900)*
>
> ---------------------------------------------------------------------------------------------
>
> Rameswar Bhattacharjee
> Junior Research Fellow
> Dept. of Spectroscopy
> Indian Association for the Cultivation of Science
> Jadavpur, Kolkata-32
>
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-- 
---------------------------------------------------------------------------------------------
*"The man who makes no mistakes does not usually make anything."*
*                                  Edward John Phelps (1822-1900)*
---------------------------------------------------------------------------------------------

Rameswar Bhattacharjee
Junior Research Fellow
Dept. of Spectroscopy
Indian Association for the Cultivation of Science
Jadavpur, Kolkata-32
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