Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re^2: linear bends, DLC and relaxed scan
Hi Jonas and Richard,
I think that the problem could be all those carbon atoms in line. In my experience with FF I always had problems generating DLCs in compounds with four atoms in line (i.e. alkynes).
Actually it works also with FF 7.1.G (see attachments) enabling IFDMOD=2 (look at the post DLC Documentation for more info) and adding carbon atoms in NONVDW array.
Hope this could be helpful
| ||This message contains the 955 kb attachment|
[ scan.zip ] Input and output files for a check run
Sun Jul 17 '11 2:21pm
This message read 768 times