[molpro-user] r12-ccsd(t): convergence problem

[Ol Ga]

Dear Dr. Prof. Kirk Peterson,

Thank you for the helpful answer.

Sincerely,

Oleg


On 10/20/11, Kirk Peterson <kipeters at wsu.edu> wrote:
> Dear Oleg,
>
> actually the problem is in your wf directive in your hf calculation and not
> the F12. The ground
> state of O2 is a triplet Sigma-, which has a spatial symmetry of A2 in C2v
> (irrep #4) yet you've specified symmetry 1 (A1).  So your
> hf directive should look like:
>
> {hf;wf,16,4,2}
>
> regards,
>
> Kirk
>
>
> On Oct 19, 2011, at 9:36 PM, Ol Ga wrote:
>
>> Dear Molpro users and Developers,
>>
>> I tried to optimized O2 molecule in its triplet spin state. However,
>> the job file execulation was terminated because of convergence
>> problem:
>>
>> CPU time for basis constructions                 0.06 sec
>> Fock operators(MO) rebuilt from dump record.
>> CPU time for fock operators                      0.06 sec
>>
>> FockProj BlockDiagonalize() eigenvalues: (norb=                      106 )
>>   E(Occ):    -20.69187681330067        -20.69180955842683
>>  -0.8942909102302152       -0.7098648711596274       -0.7098648711578895
>>  -0.4352382802670008       -0.4352382802650147
>>   E(Virt):  -0.9626366760849758       -0.1241281701396240
>>   9.3930670448409470E-002   0.1339011030254502        0.1339011030263404
>>   0.1382729585582448        0.1766153660807595        0.1766153661291486
>>   0.1977640322360459        0.3318168340490611        0.5185510274457877
>>   0.6739940734255396        0.6869627796392771        0.6869627796477453
>>   0.7173176797233280        0.7173176797674587        0.8159713781304202
>>   0.9074790801596273        0.9445745034304920        0.9445745034542171
>>    1.147960402616340         1.147960402624714         1.174498303122963
>>    1.297731477118842         1.297731477265529         1.696095951441474
>> (a lot of values)
>>    11.86879275284763         13.47227273821943         37.03234052522317
>>    37.03234052539107         37.49565306264802         37.62684820202917
>>    37.62684820292329         38.27374021249445         40.92039981942011
>>    42.96722325266681
>>   nOcc:                        7   nTotal:                      106
>> nCore:
>>                        2
>>
>> ? Error
>> ? Encountered below-occupied eigenvalues in virtual block. This may
>> indicate serious deficiencies in the orbital or JKfit-basis sets
>> (basis_exch). To ignore this error, use explicit,ignore_bad_singles=1.
>> ? The problem occurs in f12_shared/Mp2Singles()
>>
>> GLOBAL ERROR fehler on processor   0
>>
>> The input was :
>>
>> ***
>> memory,107,m
>> geomtyp=xyz
>>          ! use cartesian coordinates xmol style
>> geometry={
>> 2
>>          ! Number of atoms
>> O2
>>   O         0.609118940000      0.000000000000      0.000000000000
>>   O        -0.609118940000      0.000000000000      0.000000000000
>> }
>> basis=vtz-f12
>> {hf;wf,16,1,2,0}
>> uccsd(t)-f12,df_basis=avtz/mp2fit,df_basis_exch=vtz/jkfit,\\
>> ri_basis=vtz-f12/optri
>> {optg,gradient=1.d-5,MAXIT=100,method=DIIS}
>> frequencies,FREQREC=5400.2,TASKREC=5500.2
>> ---
>>
>> I would ask you please to suggest me how can I treat this error.
>>
>> Sincerely,
>> Oleg B. Gadzhiev
>> PhD student
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>
>