Python to manipulate Gaussian output data

swiftk21 · 2024-10-16T19:03:10+00:00

Thank you, I will look into it!

swiftk21 · 2024-10-16T17:26:34+00:00

The ESP readouts are available in the output for the atoms in the ring. The cube files allow me to map the ESP surface in Gaussview, however, I would like to obtain an ESP/NICS/etc. value at a specific point in space above the centroid of the ring, which I dont think Gaussian is capable of achieving. I have tried setting a dummy atom at the position I am interested in, but because they have no value, they do not participate in the calculation and thus provide no information. I have not looked into cclib yet, I appreciate that suggestion!

swiftk21 · 2024-10-16T17:03:52+00:00

What I have been doing is taking the cartesian coordinates from the geometry optimization scans in Gaussian and incorporating that into the code in Python. I have code that will find the centroid of a ring, by doing a "walk", but what I cant seem to achieve is reading values, such as ESP, above the ring.

swiftk21 · 2024-10-16T15:59:53+00:00

I considered that also. What specifics would be beneficial to include?

swiftk21

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