How to Scan a Dihedral in Gaussian
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- เผยแพร่เมื่อ 26 ก.ย. 2024
- DW shows the redundant coordinate editor in Gaussian. This was a fix of an earlier video that many people were asking me to fix. So hopefully it helps you out.
Happy pchemming.
DW
Background
These are videos of Dr. Williams’ CHEM 4449 Physical Chemistry Lectures at Sam Houston State University in the Spring of 2020. 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 begins with the quantum world established in the first semester CHEM 4448 and explores the statistical basis of thermodynamics, classical thermodynamics, heat engines, phase diagrams, fluid properties, transport phenomena, and energy sources, sinks, and conversions on a global scale. It is a fascinating trip from the quantum to the universe in 3.5 months.
Find out more at Dr. Williams’ about page: pchem4all.com/...
Keywords
SHSU, Quantum Mechanics, Statistical Thermodynamics, Heat, Work, Internal Energy, Entropy, Enthalpy, Gibbs Free Energy, Helmholtz Free Energy, Equilibrium, Heat Engines, Phase Diagrams, Azeotrope, Partially Miscible Liquids, Eutectic, Contact Angle, Hansen Solubility Parameters, Density, Surface Tension, Surface Energy, Viscosity, Vapor Pressure, Molar Volume, Carnot Cycle, State Variables, Coal, Crude Oil, Natural Gas, Nuclear Power
I found what I was looking for within the first few minutes but I left the video play in the background since the further explanations were very calm and soothing. Very pleasant voice!
Thank you. I am considering starting a twitch channel where I build molecules and discuss chemistry, life, the universe, and everything. Your comment has encouraged me that people might like to listen to that.
Cool initiative, let me know if/when you're done with the setup and go live. A reply in this thread of comments for example
Nice Video Professor! I was wondering if you can make a video on how to calculate the Potential Energy Surface (PES) of ground and excited states of molecules?
Thank you for uploading
Thanks for the video, hoping it will help with a PChem lab, trying to create a rotational energy profile for 1,2-difluoroethane. We were told to do things slightly differently, running a geometry opt. with DFT/B3LYP. In "edit" we'd have to have two lines, "1 2 3 4 90.0" with "1 2 3 4 F" underneath. Then repeat this for different torsion angles to graph a rotational energy profile. However, changing the torsion angle didn't seem to do anything for me, the calculated energy was always the same.
It seems to have worked a lot better this way than the method we were instructed to use! So thanks again.
Gaussian is good for geometry optimization, IR, Raman and NMR spectra,
can i set scan angle between 0 and 180 ??
how can i change x-axis scan coordinate to scan step number?????
I don't understand your question. All the features related to Gaussian calculations are well documented here: gaussian.com/techsupport/
Hi DW, I have question, why does you choose 36 steps of the size 10 degrees for scan coordinate option?
Thank you
I wanted a smooth plot of the potential energy surface, and 10-degree increments give a nice plot. It is also not necessary to go all 360 degrees if the potential surface will be symmetric. Often one can scan 180 degrees or 120 degrees and then reflect the points to create the rest of the plot.