[molpro-user] Regardin open shell singlet calculation

Rameswar Bhattacharjee rameswarb22 at gmail.com
Sat Mar 7 06:15:21 GMT 2015


Thak you sir fo your reply.

The error is like that

--------------------
1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J.
Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals: 106 ( 106 )
 Number of active  orbitals:        2 (   2 )
 Number of external orbitals:     358 ( 358 )

 State symmetry 1

 Number of electrons:     2    Spin symmetry=Triplet   Space symmetry=1
 Number of states:        1
 Number of CSFs:          1

 Maximum number of shells:             1
 Maximum number of spin couplings:     1

 Storage for configuration lists       4, coupling coefficients      2,
address lists      0

 Molecular orbitals read from record     2100.2  Type=UHF/NATURAL (state
1.1)

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.43E-05 (energy)  0.10E-02
(step length)

 Eigenvalues of redundancy matrix
   1-  1    0.000000

 Number of orbital rotations:    38876   (   212 Core/Active  37948
Core/Virtual   0 Active/Active    716 Active/Virtual)
 Total number of variables:      38877


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

   1   29    7    0   -3122.29911403   -3122.29912343   -0.00000940
0.00168131 0.00000000 0.00000000  0.64D-02   2836.24

 ERROR WRITING        32768 WORDS AT OFFSET 1540492288. TO FILE 7
IMPLEMENTATION=df   FILE HANDLE=  1022  IERR=******
 ? Error
 ? I/O error
 ? The problem occurs in writew

603,2         Bot
----------------------


So the job always enter to the multi program and after one iteration it is
terminating..

Ihave changed me input slightly.Now it looks like following
---------------
basis=svp

{uhf;occ,108;closed,106;wf,214,1,2;
orbital,2100.2
}

{multi;occ,108;closed,106;
config,wf,214,1,2;state,1;
start,2100.2;
}
------------


if the problem is about diskspace than how can I increase the disk spacw???

Thaks


On Fri, Mar 6, 2015 at 8:44 PM, Kirk Peterson <kipeters at wsu.edu> wrote:

> Hi Rameswar,
>
> looks to me like you're running out of disk space?
>
> best,
>
> -Kirk
>
>
> On Mar 5, 2015, at 11:40 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
>>
>>  _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>>
>> https://urldefense.proofpoint.com/v1/url?u=http://www.molpro.net/mailman/listinfo/molpro-user&k=EWEYHnIvm0nsSxnW5y9VIw%3D%3D%0A&r=ndj2Vta%2FisUMMOFOMobgvg%3D%3D%0A&m=YQUMwonMuJCpVQfjWJtztdR8Ou5SSmd5tTHlbaqb6Zk%3D%0A&s=b2f295b5fa39056d8217affea685e0972c5d662cf2867ce6d4bf497347660f2d
>>
>>
>>
>
>
> --
>
> ---------------------------------------------------------------------------------------------
> *"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
>
>
>


-- 
---------------------------------------------------------------------------------------------
*"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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