Error in CCSD(F12) calculation: did not find file:"CCYAI_INTMA"

[Christopher Rowley]

Hi,

I'm trying to calculate the CCSD(F12) energy of a small molecule using the def2-TZVPPD basis set (although I've tried others). The programs exits when the calculation reaches the CCSD iterations. I've pasted the error message here:

   Iter.   CCSD energy      Norm(Omega)    Norm(t1)  Norm(t2)     cpu    wall
   ...........................................................................
did not find file:"CCYAI_INTMA"
 Error while opening file: CCYAI_INTMA
 ================================== I/O error =================================
 I/O module:    open_da
 last action:   open direct access file CCYAI_INTMA
 unit:                    19
 I/O status:               0
 internal status: used
 internal filename:CCYAI_INTMA
 file is not yet open
 intended record length:      1147200


     --------------------------------------------------------------
      status report for the unit numbers 0 - 199:
     --------------------------------------------------------------
      unit(s)  status     access        form          file name
     --------------------------------------------------------------
       0       connected  SEQUENTIAL    FORMATTED     "stderr"
       1 -  4  free
       5       connected  SEQUENTIAL    FORMATTED     "stdin"
       6       connected  SEQUENTIAL    FORMATTED     "stdout"
       7 - 13  free
      14       connected  SEQUENTIAL    FORMATTED     "/home/crowley/statistics.ricc2"
      15 - 17  free
      18       connected  DIRECT        UNFORMATTED   "/home/crowley/CCGAI_INTM"
      19 -199  free
     --------------------------------------------------------------


 ==============================================================================

 
 ========================
  internal module stack:
 ------------------------
    ricc2
    cc_solve_t0
    ccvecfun
    cc_jgh1
 ========================

 I/O-error
 ricc2 ended abnormally
 ricc2 ended abnormally
program stopped.


The rir12 and lcg blocks are here:
$cbas    file=auxbasis
$ricc2
  ccsd(t)
$rir12
  ansatz      2
  ccsdapprox  ccsd(f12)
  no_f12metric
  r12model    B
  comaprox    F+K
  cabs        svd  1.0000E-08
  examp       fixed  noflip
  corrfac     LCG
  cabsingles  on
$lcg
  nlcg    6
  slater  1.1000
$cabs    file=auxbasis

I've attached the full control file to this post. I would greatly appreciate any suggestions!

Thanks,
Chris

[uwe]

Hi,

if I take your control file and run the calculation, everything seems to run smoothly. See attached output file of ricc2.

If a file is missing, ricc2 might have tried to do a restart calculation. I'd recommend to contact the Turbomole support team.

Regards,

Uwe