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Title:
Finding Molecules with Large Hyperpolarizabilities
Authors:
Dominic Mashak, Steven A. Alexander
Volume
94
Issue
3
Year
2025
Pages
633-644
Abstract

We describe a simulated annealing algorithm that can find molecules with large hyperpolarizabilities. This program represents each molecule as a SMILES string and modifies this string using seven mutation operators. We use the semi-empirical quantum chemistry program MOPAC to calculate the average hyperpolarizability. After a few iterations our algorithm significantly increased the value of this property.