At least with these knowledge in place, you will have a relatively easier time to go through the materials presented hereafter. Prerequisites UNIX & LSF basics Basic kernel commands (e.g., ls, cd, more, vi, rm, …, bsub, bjobs, …) Introduction to Scientific Computing Introduction to Gaussian/GaussView An account on Emerald cluster with csh/tcsh Shell (type “echo $SHELL”) Though not mandatory, these prerequisites apply to this course.
Introduction to Computational Chemistry Renaissance Computing Institute, UNC-CHĤ Introduction to Computational Chemistry Goals of Course To get familiar with computational chemistry methods available To serve as the starting point for further reading and applications Hands-on experiments via G03/GaussView The purpose of this training is to get familiar with the available computational chemistry approaches and serve as the starting point to further reading and pursuit of real applications to physics, chemistry, biology, etc. Introduction to Computational Chemistry Renaissance Computing Institute, UNC-CHģ Introduction to Computational Chemistry At the end, we will briefly mention two new developments, i.e., QM/MM and linear scaling methods. Three major directions, ab initio, semi-empirical, and density functional theory, will be introduced. Outline Introduction Methods in Computational Chemistry Ab Initio Semi-Empirical Density Functional Theory New Developments (QM/MM) Hands-on Exercises After a brief introduction of what computational chemistry is about, we will focus today on one of the three major pieces of computational chemistry methods, namely approaches based on solving time-independent Schroedinger equation. Renaissance Computing Institute, UNC-CHĢ Introduction to Computational Chemistry The purpose of this session is to give a general idea of how the current framework of computational chemistry looks like, what kinds of methods are available and what we can do with them. Renaissance Computing Institute University of North Carolina at Chapel Hill This is the first session of a seriers of trainings on computational chemistry.
Introduction to Computational Chemistry Shubin Liu, Ph.D. 1 Introduction to Computational Chemistry
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