Sent to CCL by: Roger Kevin Robinson [r.robinson : imperial.ac.uk]
Hi i tried setting each torsion individualy but unsprisingly it did this
16 -60.000000 23 15.0000
17 60.000000 23 15.0000
18 -180.000000 23 15.0000
A total of 13824 points will be computed.
which is nt what i want at all and the same problem is still there.
Do I need to use this keyword
opt=z-matrix instead of scan
I have tried this and runs through but it seems to calculate more
energy
values than i was expecting and it doesnt put them in a neat little
table like scan does.
Any reason why it would do this ? Is there any way of telling a whole group to rotate ? Roger Tarmo Tamm tarmo[]chem.ut.ee wrote:
Sent to CCL by: Tarmo Tamm [tarmo[]chem.ut.ee] Hi Looks like you are just rotating one hydrogen instead of the CH3 group. You should define the remaining 2 hydrogens depending on the one you are rotating, in order to make them move together not towards each other. Good luck Tarmo Tamm University of Tartu On Mar 06, Roger Kevin Robinson r.robinson : imperial.ac.uk wrote:Sent to CCL by: Roger Kevin Robinson [r.robinson]~[imperial.ac.uk] Hi,Im trying to learn how to use the gaussian scan feature. I decided to start with rotating ethane.This is my input file.>