I am running relax PES scan of passing proton through the center of Benzene from 2.2 Angstrom to -0.8 Angstrom. I have Dummy atom placed at a -0.8 Angstrom along the Z axis. I am receiving the following error. Can any give me an idea how to solve this. The input and error is given below
$molecule
1 1
C 1.22127000 0.70510000 0.00000000
C 1.22127000 -0.70510000 0.00000000
C 0.00000000 1.41021000 0.00000000
C -1.22127000 -0.70510000 -0.00000000
C -0.00000000 -1.41021000 -0.00000000
C -1.22127000 0.70510000 -0.00000000
H 2.15657900 1.24509729 0.00000000
H 2.15657900 -1.24509729 0.00000000
H 0.00000000 2.49021000 0.00000000
H -2.15657900 -1.24509729 -0.00000000
H -0.00000000 -2.49021000 -0.00000000
H -2.15657900 1.24509729 -0.00000000
H 0 0 2.2
X 0 0 -0.8
$end
Thanks for your reply. I do know how to do PES_SCAN. But since my proton has to pass through the center of the benzene ring from +Z direction towards - Z direction, for that I have to define Dummy atom which makes it complicated. I am constantly getting error that Dummy atom has to be part of the constraint which it is already. If you know how to deal with that, please let me know. Thanks
$molecule
1 1
C 1.22127000 0.70510000 0.00000000
C 1.22127000 -0.70510000 0.00000000
C 0.00000000 1.41021000 0.00000000
C -1.22127000 -0.70510000 -0.00000000
C -0.00000000 -1.41021000 -0.00000000
C -1.22127000 0.70510000 -0.00000000
H 2.15657900 1.24509729 0.00000000
H 2.15657900 -1.24509729 0.00000000
H 0.00000000 2.49021000 0.00000000
H -2.15657900 -1.24509729 -0.00000000
H -0.00000000 -2.49021000 -0.00000000
H -2.15657900 1.24509729 -0.00000000
H 0 0 2.2
$end
By this do you mean that I should remove the dummy atom and scan it just from one side? If yes then How I will let the proton go through the center of the benzene ring?
It has C6v symmetry, it’s the same on both sides. More to the point, you can probably do this even without constraints, due to the symmetry. GEOM_OPT_DRIVER = OPTIMIZE is better at preserving the initial point-group symmetry.