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# Basis set specification error

5 days 8 hours ago #843 by kallay
That's the problem: your calculation is running on one CPU core. You should set the OMP_NUM_THREADS and MKL_NUM_THREADS environmental variables, e.g., if you have 4 cores:

Best regards,
Mihaly Kallay

5 days 8 hours ago #844 by Nike
Replied by Nike on topic Basis set specification error
Your calculation is also quite large:
3562381143 (your number of determinants, for CCSDTQ)
3186301162 (my number of determinants, for CCSDT)

My calculation is using 133G of RAM:
Memory requirements /Mbyte/:
Minimal        Optimal
Real*8:     132800.6798    132800.6798
Integer:       142.5306
Total:      132943.2103    132943.2103

If you are going to use 4 cores, you might need about 140GB of RAM, and I would not be surprised if it takes 10 hours per iteration.

With best wishes!
Nike