quicktools

A collection of independent computational chemistry scripts.

Tools

nanoflake/ — Graphene Nanoflake Generator

Generates hexagonal and triangular graphene nanoflakes with zigzag edges and optional hydrogen passivation. See nanoflake/README.md for full usage.

Only zigzag edges are supported.

Dependencies: Python 3, ASE, NumPy

conda env create -f nanoflake/environment.yml
conda activate graphene
python nanoflake/Codes/graph_nanoflake.py -s hexagonal -n 3 --saturate
python nanoflake/Codes/graph_nanoflake.py -s triangular -n 4 --saturate

constrained_dft/ — Constrained DFT Charge-Transfer Analysis

Computes charge transfer between two molecular fragments using NWChem DFT single-point calculations and electron density cube file differencing.

Dependencies: Python 3, ASE, NumPy, NWChem (on PATH)

cd constrained_dft
python charge_transfer.py frag1.xyz frag2.xyz \
    --frag1-charge 0 --frag1-mult 2 \
    --total-charge 0 --total-mult 1