[molpro-user] Regardin open shell singlet calculation

[george]

Dear Rameswar

                           The error seems to be that molpro is unable to
write output due to various reason such as missing record, corrupt
file system, disk space availability etc. To calculate triplet energy,
multi,wf card alone is enough. If there is no degeneracy in
orbital then molpro should give energy without ambiquity. If there is
degeneracy you can deal with problem similar to O2 case using lquant
keyword.
I find that your size of active space is also very small. Check this aspect
too.

On Fri, Mar 6, 2015 at 1:10 PM, Rameswar Bhattacharjee <
rameswarb22 at gmail.com> wrote:

> 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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