Optimal Charge and Charge Response Determination through Conformational Space: Global Fitting Scheme for Representative Charge and Charge Response Kernel

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 112; no. 30; pp. 7035 - 7046
• Main Author: Ishida, Tateki
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 31.07.2008
• Subjects: A: Molecular Structure, Quantum Chemistry, General Theory

We propose a global fitting scheme derived in the least-squares sense to estimate the optimal partial charge and charge response kernel (CRK), ∂Q a /∂V b , with the data collected from conformational space sampling. We applied the global fitting method to the 1-butanol system and show the performanc...