Specifying GEOMETRY of MOLECULE in PySCF [TUTORIAL #3]
Channel: Phys Whiz
Date: 2021-04-15

In this video I explain I walk-through the different ways in which one can input the geometry of the molecular system for the PySCF package.

Important links shown in video:

https://github.com/pyscf/pyscf/blob/master/examples/gto/01-input_geometry.py

http://pyscf.org/pyscf/user/gto.html

If you have any questions/doubts/suggestions, leave them in the comment's section down below.

Hope you find it useful!

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