Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^5: A Problem with 2D PES scan


>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.

[ Previous ] [ Next ] [ Index ]           Thu Dec 27 '12 5:41am
[ Reply ] [ Edit ] [ Delete ]           This message read 869 times