Computational Chemistry. An Introduction to Molecular Dynamic Simulations Shalayna Lair Molecular Mechanics, Chem 5369 University of Texas at El Paso.
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An Introduction to Molecular Dynamic Simulations
Molecular Mechanics, Chem 5369
University of Texas at El Paso
“Computational chemistry simulates chemical structures and reactions numerically, based in full or in part on the fundamental laws of physics.”
Foresman and Frisch
In Exploring Chemistry with Electronic Structure Methods, 1996
Erwin Schrödinger, 1927Schrödinger Cont…
Anyone can also operate a scalpel.
That doesn’t mean all our medical problems are solved.”
* from D. Young
Single-Point Energy: predict stability, reaction mechanisms
Geometry Optimization: predict shape
Frequency: predict spectra
Atomic model of a Buckyball (C60)Types of Calculations
(Listed in order from most to least accurate)
Simulated (12,0) zigzag carbon nanotube
Take into consideration electron correlation
% Difference: 0.11% (units: a.u.)DFT
“The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble.”
P.A.M. Dirac, 1929
Table 1. Comparison of the accuracy of different models and basis sets to experimental data.
*mean absolute deviation