| 11:12:01 AM PDT - Fri, Mar 15th 2013 |
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Bert,
Thank you for your fast reply.
I am ashamed that I did not notice such a simple mistake.
The error, “scf: no. of closed-shell electrons is not even! 0”, was resolved if I followed your advice.
But I got a new error, ” movecs_fragment: open shell mismatch 14”.
If I calculated NaCl.movecs with triplet option (not singlet option), then I got the output file without any error.
So I still need to get a Cl’s data which has more than one beta spins to alpha spins to calculate singlet.
If you know, could you tell me what I must do?
Rui
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