This package creates initial FODs for molecules with atoms up to the third row in th periodic table.
Project description
FODLego
This program is meant to predict the FOD Positions of molecules for use in FLOSIC calculations.
Implementation Description:
Currently the bond orders are being predicted using RD Kit. The Bonding FODs (BFODs) and Free FODs (FFODs) are selected based of monoatomic calculations and based of the placement of BFODs. A few rules are based of empirical rules.
Prerequisites:
In order to run, please install the following packages in python
$pip install rdkit scipy
Contact:
Please contact me at my university email ville2a@cmich.edu
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