SCF problem when writing at the end


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Posted by Jose Luis Pascual on December 10, 2004 at 15:10:32:

Hello

I'm running molcas 6.1 in a PC (Athlon XP2000+) under Fedora Core 1. I compiled it and run all the test that
went OK. I have also run some atomic calculations that go OK too! But, when running some larger calculations (175 basis functions), I have problems with the scf program.

After doing all the wavefunction optimization, the program writes the energy and molecular orbitals but, when writing the Mulliken charges, I writes only two lines of them and stop writing. Then It does 'nothing' else, apparently, but consumes lots of CPU, as if it was still calculating. And it can keep this way for hours... Apparently, everything is done (I have used the final orbitals in subsequent calculations and work properly) but the program never stops.

I have seen something very similar in rasscf calculations. Here, the program stops while writing the
1-st cartesian moments for the first root, with the same symptons as before....

Any idea of what can be wrong??

Thanks in advance

JLP


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