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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2025-03-10 17:35:01
- winter
- Member
- Registered: 2025-03-10
- Posts: 1
visualizing branching plane vectors / CI topologies
Hi there,
Is there a good way (software) to visualize the branching plane vectors of a CI from the Molcas output file (x̂ and ŷ vectors)? I have the numerical vectors from the output file but I don't know how to plot them overlaid on an image of the molecule.
Similarly, is there any good way to visualize the topology (branching plane) around the CI? I assume it would require a script to get the energies in a circle surrounding the CI.
I see both of these kinds of plots in papers (e.g. Figure 5 in https://pubs.acs.org/doi/10.1021/acs.jctc.6b00384) but there is no info on how the plots were made.
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#2 2025-03-11 10:57:04
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,097
Re: visualizing branching plane vectors / CI topologies
There's no ready-made tool that I know of. Those figures were generated manually: the vectors with VMD, the surfaces with LaTeX and pgfplots. If you have a software that displays vectors for vibrational normal modes, you could abuse it for the branching plane vectors. For the surfaces, you have the equations that can be used in any plotting software.
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