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

[Ol Ga]

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