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Re^5: A Problem with 2D PES scan

sanya
sanya@photonics.ru


>Do we use the same version of Firefly? Mine is 7.1.G.

I use FF8, but it does not matter.

>P.S.: I've checked again examples from Alex. He used additionally IRZMAT to remove coordinates, which are coupled with scan coordinate. The calculation runs fine if I remove two torsions 2-3-4-6 and 2-3-4-7.

Yes, I forgot to mention this. But the scan stops abnormally with extremely large gradient when 2-3-4-5 torsion equals 180, I don't know why.


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