GaussView DFT calculations and Optimizing molecule using Gaussian software
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- Опубликовано: 7 фев 2025
- Using GaussView and Gaussian softwares, how to perform DFT calculations to optimize the molecule is explained in this video. #amazingknowledge
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I am totally new at this. So, the video helped me to understand the facts. Thanks for sharing this kind of informative video. Would you like to post more videos like this?
Hello , How can I speak with you about DFT
Very informative video. Thank you so much for helping me out. 😊
Great work keep going
clear and simple explanation
Thanks a lot for sharing knowledge. I am highly appreciate if you share knowledge how to solve crystal using Olex.
Once again thanks a lot for your videos
It was so accurate thank you
Very useful video sir can you please help me that i build molecules with 90 atoms and 487 electrons it ran around 12 days but no result how I could run, any suggestion please
Thank you for these amazing videos
I just want to know some details about specific PC requirements that are required to run these kind of programs like CPU , RAM and so on ..
A regular laptop or desktop with 4 or 8GB RAM, and core i5 or i7 can do good computation
@@crkphy
Really appreciate your help!
cor i 5 or cor i 7 or super computer
Please also explain how we build cluster in gaussian? And also explain something about basis set selection
Thank you!
I have been working with the optimization of a large molecule having 40 atoms and 180+ electrons. I had used the 6-31G model but it was getting severe error msg at the very last step. Why is this happening????
Tank you very much.
Thank you very much
Hi, is it time independent DFT?
Hello, thanks for share your knowledge, you get a new subscriber. I have a question, why i can't use the option submit when i try to do the calculus DFT?
It is well understood, but if a person runs an optimization for a certain molecule using Gaussian 09 and at the end when trying to view it using Gaussview5 it kept showing this error " Bad Isotopic mass" then what could be the solution?
Sir I have tried to compute inorganic lattice system.. Cubic perovskite system using gaussian software..i am mainly try to calculate the oxygen vacancy energy for this type of system..I have one question is the zero point energy that is calculated out from freq model is the system's ground state energy??Can you please help me out sir.
I'm pretty noob in this. Can you please explain some of the important portion of the results in the output file? 7:47 to the end. Also, it may sound stupid, but how does one do binding energy calculation of a molecule?
Also, can you share some paper links which used your method here (not necessarily the same, as it'd be large molecule, but only the process).
*PLEASE continue this awesome work! I don't think people would mind watching longer videos.*
Sure. Thanks for your valuable feedback..
Very nicely explained in the video sir. I want to perform regular optimization without any restriction for a methionine residue. Should I follow the same steps as shown by you sir? Please help
Sir! Why I can’t do the DFT calculations for metal complex….. taking too much time…. Infact more than 3 hours without generating any results
What laptop(s) would you recommend for a PhD student who will be working in Computational chemistry? For molecular dynamics, docking, Gaussian, etc.
any laptop with 16 GB ram, use OS linex or ubendu is essential
How to do viscosity based DFT explain and emission also
Thank you so much.
upto preveiw is ok but after it submit bottom is not active. have hiden some instructions?
Please help me how to calculate equilibrium constant and diffusion constant using Gaussian or any other code. Thank you
Sir, I have some doubts in making IR spectrum. How can I contact you Sir?
What are the system requirements to it?
thank you
Sir, can you please make a video on "how to calculate optical properties of 2D materials" using Gaussian software
Did you find out?
what is the meaning of frequency computations as minima (zero imaginary frequencies) Sir ?
Hi, I have a question-is it possible to specify charge on an anion or a cation in GaussView? if yes, could you mention how. I am using GaussView v6.1
Hi there, can you help me what basis set and functional should i select for optimizing carbon nano tube? since each basis set gives error 2070. Please help
sir how can we get homo and lumo value by studying molecule on gussian software 09
could you please inform me how can I draw Uranyl ion (UO22+)
Sir please guide how to do ADMP calculations by using this software?
Please , How to insert the values of oscillator strength and excitation energy from a output file ( TD-DFT) ?
I am having a prob with gaussview after installation during openning it is showing that gaussview is not properly installed and another dilong box then it is openning and during calculation the submit option is kept diabled by the system please let me know the prob
Thank you Sir, Please how can i get this software
You have to purchase the license. Thanks for your support.
I tried DFT calculation for my organic compound,it shows linkdied at the starting of the gaussian itself. where to store the .gjf file that gaussview generates? kindly clarify
Did you find out?
(this program made me make my first comment on RUclips)
It's a free download software. How it download sir. Please share any link
how to calculate wavelengths λ and excitation energies ΔE. with gaussian
?
Sir, I have already down gauss view 6 but I'm unable to submit the last step can you please tell me that
Please make clear explanation at time 4.28 about charge.
I watches your RUclips video. It's more interesting and Please do continue the RUclips videos sir. I found an error in my gaussian view 6 it's below the scheme on my screen submit button freezes when I try to submit. How to fix it sir?
I had a question - when I try to submit the calculation - the button is greyed out and I am unable to submit it - would anyone happen to know why this is?
Same for me .....
sir can you show the method for DFT for HER
Why After Memory selection and processor selection Gaussian showing 2070 error?
Sir submit option are not functional how we activate it
How to install this software sir..?
Sir after doing all this my submit button is their but I unable to click that what's the problem sir plz tell me it's urgent
I have the same problem
how to generate an input file for a metal complex.
how we download this app
Thanks a lot
please can you explain an example on how can I prepare wfn file by gaussian chk file for AIM program?
Best Regards
Can you send link ?
getting error code 193
My optimisation is taking AAAGES.
Sir very good explanation. Could you please send me ur mail id i have one issue while doing the DFT calculations