Parametrization of the PM7 Semiempirical Quantum Mechanical Method for Silver Nanoclusters.
Qiwei SunRebecca L M GiesekingPublished in: The journal of physical chemistry. A (2022)
Semiempirical quantum mechanical methods (SEQMs) are widely used in computational chemistry because of their low computational cost, but their accuracy depends on the quality of the parameters. The neglect of diatomic differential overlap method PM7 is among the few SEQMs that contain parameters for Ag, but the experimental reference data was insufficient to obtain reliable parameters in the original parametrization. In this work, we reparametrize the PM7 parameters for Ag to accurately reproduce the ground-state potential energy surfaces of Ag clusters. Since little experimental data is available, we use reference data obtained from the ab initio method CCSD(T). The resulting parameters significantly reduce the errors in binding energies, energies required to displace clusters along their normal modes, and relative energies of isomers compared to the default PM7 Ag parameters.
Keyphrases
- particulate matter
- air pollution
- quantum dots
- heavy metals
- density functional theory
- highly efficient
- molecular dynamics
- big data
- risk assessment
- gold nanoparticles
- patient safety
- emergency department
- sensitive detection
- machine learning
- climate change
- visible light
- staphylococcus aureus
- deep learning
- data analysis
- binding protein
- silver nanoparticles
- human health