CCL: Gaussian Scan
- From: Tarmo Tamm <tarmo\a/chem.ut.ee>
- Subject: CCL: Gaussian Scan
- Date: Mon, 6 Mar 2006 17:22:54 +0200
Sent to CCL by: Tarmo Tamm [tarmo#%#chem.ut.ee]
Opt will initiate a relaxed scan, the "scan" keyword does a restricted
scan, these are two different things, consult the manual.
You need to define the rotatable group in a way that no dihedral is
fixed in place by the hydrogens of the other group. Carbon is ok, as
it is placed on the axis of rotation.
the following z-matrix will do the trick:
c 1 cc2
h 2 hc3 1 hcc3
h 2 hc4 3 hch4 1 dih4
h 2 hc5 4 hch5 1 dih5
h 1 hc6 2 hcc6 4 dih6
h 1 hc7 6 hch7 2 dih7
h 1 hc8 6 hch8 7 dih8
dih6 0.000 35 10.0
A rotation of 35 times 10 deg each (it will also calculate the 1st
Hope it helps
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 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 ?