Printing COSMO Surface Elements

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Fathya Salih

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Aug 8, 2025, 1:08:50 PMAug 8
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Hello,

There is some confusion on how different COSMO models in NWChem handle surface segmentation (see the linked discussion). I want to visualize the sigma surface to look at this segmentation for my jobs, but I don't have the element vertices to do that. As far as I understand, surface segmentation follows some Delaunay-type meshing algorithm (generates figures like these). So to visualize a mesh like that I would need files or arrays of the following format (using a tetrahedron as an example):

all_vertices.csv
```
 1,  1,  1
 1, -1, -1
-1,  1, -1
-1, -1,  1
``` (columns are x, y and z coordinates of all surface element vertices)

element_vertices.csv
```
1, 2, 3
4, 2, 1
1, 3, 4
4, 3, 2
``` (columns are not ordered, but each row represents a surface element or face. The integers are the indices of the vertices that form that surface element)

Is there a way I can extract this information from the current version of NWChem (7.2.3)? If not, could I request that generating these files is added as an option in the next version?

Best,
Fathya Salih

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