[molpro-user] VMP2 Calculation
alsaeed888 at hotmail.com
Mon Mar 5 20:25:43 GMT 2012
Dear Molpro users,
I am trying to calculate VMP2 for a cluster using
CCSD(t)/aug-cc-pVDZ. Every time the calculation stopped with “? Error in
Victors” or “Fatal programming error in ccdiis” types of errors.
I have tried the recommended steps to do such these
calculations based on the manual by doing the mp2 optimization first then calculate
the anharmonic vibrational frequencies as a one step. Then, dump it to the
other ccsd(t) file. However,
The job stopped when calculating the 1D potential in SURF step.
May you please tell me how can avoid that problems?
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