How to create a MOLE object in PySCF? [TUTORIAL #2]
In this video I walk-through the process of creating/initializing a 'mole' object in PySCF. This object holds all the information about the molecular system, such as the coordinates, charge, basis, etc.
To quote the PySCF developers:
"
Initialize a molecular system.
There are many methods to define/initialize a molecule. This example presents
three methods to create/initialize the molecular object. Mole object is a
Python object. You can initialize the Mole object using any methods supported
by Python.
See also
pyscf/examples/pbc/06-load_mol_from_chkfile.py to initialize mol from chkfile
pyscf/examples/pbc/00-input_cell.py for initialization of crystal
"
Useful links shown in video:
https://github.com/pyscf/pyscf
http://pyscf.org/pyscf/modules/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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