Hi all,
I have done previously PES scan by simultaneously rotating two dihedrals and have got the gaussian scan grid. Now, I wish to know that using opt=modredundant I have tried to run scan again by relaxing all the parameters. But, the result I have got is jus an optimization and not a scan result. Kindly help me in this regard. How to do scan by rotating two dihedrals simultaneously and also to use modredundant in the same. Is it possible so?
There are two commands for the rotation of a dihedral
(1) addredundant
(2) modredandant
you should also to add in the end of z-matrix two lines as follows
* 3 4 * r
which means All defined dihedral angles around the bond connecting atoms 3 and 4 should be remove
N1 N2 N3 N4 S 20 2.0
Specify a relaxed PES scan of 20 steps in 2° increments for the dihedral N1 N2 N3 N4
don't forget a blank line between the end of z-matrix and two mentioned lines is needed
There are two commands for the rotation of a dihedral
(1) addredundant
(2) modredandant
you should also to add in the end of z-matrix two lines as follows
* 3 4 * r
which means All defined dihedral angles around the bond connecting atoms 3 and 4 should be remove
N1 N2 N3 N4 S 20 2.0
Specify a relaxed PES scan of 20 steps in 2° increments for the dihedral N1 N2 N3 N4
don't forget a blank line between the end of z-matrix and two mentioned lines is needed
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