Efficient Calculation of the Absolute Molecular Entropy

Explore efficient methods for calculating absolute molecular entropy in this 18-minute Lennard-Jones Centre discussion group seminar by Dr Philipp Pracht from Cambridge University. Dive into an automated composite scheme that combines DFT and semi-empirical extended tight-binding methods for accurate and numerically stable entropy calculations. Learn about incorporating anharmonic effects through modified rigid-rotor-harmonic-oscillator approximation and Gibbs–Shannon entropy for extensive conformational ensembles. Discover a specialized meta-dynamics sampling procedure and its extrapolation to completeness. Examine the approach's performance on an established benchmark set, achieving unprecedented accuracy. Consider possible extensions to the workflow and the effects of potential choice and environmental factors, such as implicit solvation. Gain insights into the composition of molecular partition functions, anharmonic approaches to vibrational entropy, and strategies for conformational sampling. Understand the influence and limitations of conformational entropy, as well as the impact of chemical environment on calculations.

Intro
Composition of the Molecular Partition Function
Vibrational Entropy: Anharmonic Approaches
Calculation of Absolute Molecular Entropy
Choice of the Potential Energy Function
Conformational Sampling Strategy
Automated Pipeline for Conformational Entropy Calculation
Benchmarking Absolute Molecular Entropy
Influence and Limitations of the Conformational Entropy
Influence of the Chemical Environment on Conformational Entrop