CCL:G: Gaussian Scan



 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.>