Choosing a Basis Set in Gaussian and a look at Opt+Freq 5382 2021 Lecture скачать в хорошем качестве

Choosing a Basis Set in Gaussian and a look at Opt+Freq 5382 2021 Lecture

I walk through the alphabet soup of basis set designations in the Gaussian computational chemistry software, discussing how one comes to choose on an appropriate basis set for their molecular system. Then, I discuss the most common job, the optimization and frequency calculation opt+freq. I welcome your comments, likes and subs. Spread the word... Background These are videos of Dr. Williams’ CHEM 4449 Physical Chemistry Lectures at Sam Houston State University. They are provided for your benefit for studying if you are a student or for your curiosity if you are not a student. This course is the Quantum Mechanics and Spectroscopy Course. DW teaches this course in a unique way with emphasis on the spectroscopy of the 1D Particle in a Box system and the early introduction of symmetry for interpreting spectroscopic results. Find out more at Dr. Williams’ about page: https://pchem4all.com/about Keywords SHSU, Quantum Mechanics, spectroscopy, FTIR, Raman, UV, Visible, harmonic oscillator, point group, direct product table, molecular orbital, MO Theory, gaussian, computational chemistry, peak picking, Excel, linear regression, spectral assignment, spectral deconvolution, symmetry selection rules, molecular modeling, electronic structure