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Re^2: Morokuma calculations

James Mao

Hi Alex,
That makes sense. Thank you very much.

On Tue Oct 2 '12 11:13pm, Alex Granovsky wrote

>FSF: error no. 0x00020070 means that you are running out of free
>disk space or quota. Note Morokuma decomposition runs can use lots
>of disk space as they cannot be run in direct mode.

>Kind regards,
>Alex Granovsky
>On Tue Oct 2 '12 1:30am, James Mao wrote
>>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.

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