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Morokuma calculations

James Mao
xjamesmao@gmail.com


Hi dear all,

I am trying to run a Morokuma EDA calculations on firefly 8 (RC26) but it failed. It finished monomer SCF calculations, E3+E4 SCF calculations, E6 SCF calculations, but stopped at E1+E2 SCF calculations. The error code is:

FSF: fatal error no. 0x00020070 in sub PWRIT2 on unit   8

The exact same input also failed in firefly 7, at the beginning of monomer SCF calculations, with same error code.

I have tried a different but similar molecule in a different computer, and ended up with the same error code. A simple molecule with same basis set (6-31+G**), or same molecule with simple basis set (4-31G) finished without any error. So what is wrong?

Thanks for any help.
Best,
James


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