Where to find molecular geometry for Psi4?

Thread starter Lotto
Start date Jan 31, 2023
Tags

Geometry Molecular molecular geometry

Jan 31, 2023

Lotto

TL;DR Summary: I want to calculate for example an energy of benzene using Psi4. Where can I find its molecular geometry so that I can do so?

I suppose there is a database for that, but I can't find it. Could anyone send here a link?

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Jan 31, 2023

Doc Al

Mentor

Have you looked here: https://psicode.org/psi4manual/master/psithonmol.html

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