For gaussian, how do you scan multiple atoms at the same time?
e.g. I used the following in the input file
C
O 1 1.17219
H 1 1.07222 2 170.1432
C 3 1.81593 1 89.5323 2 9.3499
H 4 1.08444 1 91.1357 2 D1
H 4 1.08986 1 112.9821 2 D2
H 4 1.08976 1 115.2865 2 D3
Variables
D1 -4.7281 120 3.0
D2 110.1089 120 3.0
D3 -119.6495 120 3.0
I want it to basically rotate the methyl for 3 degrees each step until it has rotated 360, but gaussian interpret this as stepping each diheral angle of the methyl H atom by that amount, result in 120^3 steps?
e.g. I used the following in the input file
C
O 1 1.17219
H 1 1.07222 2 170.1432
C 3 1.81593 1 89.5323 2 9.3499
H 4 1.08444 1 91.1357 2 D1
H 4 1.08986 1 112.9821 2 D2
H 4 1.08976 1 115.2865 2 D3
Variables
D1 -4.7281 120 3.0
D2 110.1089 120 3.0
D3 -119.6495 120 3.0
I want it to basically rotate the methyl for 3 degrees each step until it has rotated 360, but gaussian interpret this as stepping each diheral angle of the methyl H atom by that amount, result in 120^3 steps?
I closed the following question at 2016-04-10 11:36:57Z as off-topic:
Can this chemical equation be balanced? If not,what is the reason?
Yet about thirty minutes later, at 2016-04-10 12:05:02Z, it received an answer. You can follow that in the timeline.
What happened?
