Say I have 2 optimised clusters; Cluster 1 and Cluster 2.
Cluster 1 has 5 atoms (A,B,C,D,E) = Movable cluster
Cluster 2 has 5 atoms (F,G,H,I,J) = Fixed cluster
I want to set the whole Cluster 1 to move (translate, rotate, etc) around Cluster 2 but the coordinates of A, B, C, D, and E are fixed, relative amongst themselves.
Is this possible to set in GaussView/Gaussian16?
Many thanks!
Dear Faizani Mohd-Noor
Yes, it is possible. You can use the "opt=modreduntant" option. Then, you have to freeze the cartesian coordinates of the fixed cluster and the distances among the atoms of the other cluster. Depending on the size of the cluster it can be easy or not (5 atoms... I would say you can do it "by hand").
Another approach is to perform several single point calculations for different distances and rotations of the second cluster (for this, I would write a small program/script to generate the initial coordinates). In this way you will have an idea about the shape of the potential energy surface of the system.
Hope it helps,
Fernando
The "opt=modreduntant" option also allows you to freeze internal (i.e., relative) coordinates, as described under the "Options" tab here: https://gaussian.com/opt/
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