[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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