Hamiltonian-Dataset-of-Range-Tuned-QM9-Conjugated-Molecules

A dataset of conjugated molecules from QM9 with range-tuned functional calculations, including Hamiltonian matrices, orbital energies, and overlap matrices, etc.

Dataset creation

The dataset generation workflow is illustrated in the figure below：

Dataset URL

The dataset is available at Zenodo (https://zenodo.org/records/14906024)

Dataset Usage :

import sqlite3

conn = sqlite3.connect('qm9_conj_OT_w.db') 
cursor = conn.cursor()

cursor.execute("SELECT * FROM qm9_data WHERE i = 0")
molecule_data = cursor.fetchone()

smiles = molecule_data[1]
omega = molecule_data[2] 

conn.close()