- Видео 7
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Dr. Sarasija Das
Добавлен 17 ноя 2012
Physical Organic Chemist
Chemiluminescence Experiment
Chemiluminescence is the generation of electromagnetic radiation as light by the release of energy from a chemical reaction. Here Prof. Sanjio S. Zade is demonstrating Chemiluminescence Experiment before school students to arouse their passion for Chemistry.
Просмотров: 248
Видео
Lecture 4: Electrostatic potential map using Gaussian
Просмотров 14 тыс.3 года назад
Lecture 4: Electrostatic potential map using Gaussian
Lecture 3: Visualization of molecular orbitals using Gaussian
Просмотров 7783 года назад
Lecture 1: ruclips.net/video/yJPeOXj4wok/видео.html Lecture 2: ruclips.net/video/JyJ0MY1-a9w/видео.html
Lecture 2: Visualizing optimization results using GaussView
Просмотров 1,6 тыс.3 года назад
Please also watch Lecture 1: ruclips.net/video/yJPeOXj4wok/видео.html #optimization #gaussian
Lecture 1: Geometry optimization using Gaussian software
Просмотров 13 тыс.3 года назад
Please also watch Lecture 2: ruclips.net/video/JyJ0MY1-a9w/видео.html #optimization #gaussian
Sir could you help me how to run NTO caluculations in gaussian09...... I have tried many times but i couldn't run please guide me
I subscribe to your RUclips channel sir
Request request request request sir ji
Pls help me sir ji
I am simple chemistry teacher sir ji
Pls send gaussvive software
Nice sir ji
Request sir ji
Pls send your mobile number sir
I subscribe to your RUclips channel sir
Thank so much for very informative lecture. Is there any specific reason to put, memory limit: 200 MW and Shared processors: 8? Also, I want to know how to find ground state energy of any molecule with excellent accuracy using gaussian software? Could you please provide me the details? Thanks once again!
Hi I want to extred the informations structurals of moleculs an the output file. can I do that?
Hi Sir, I did that, but ESP gives me a map that isn't clear, and when I try to move and control the molecule, it's very slow and moves with difficulty.
Sir.. In my cas new cube option is not active can you please tell me what to do
Hi, thanks for reaching out to me. Please check if you have Gaussian installed alongside GaussView.
Sir...how much time it needs to optimize a novel complex molecule?
Thanks for reaching out to me. It depends on the number of processors and memory limit you assign. Also, it varies from molecule to molecule.
Job script?
Hi, thanks for reaching out to me. Job script varies from cluster to cluster. You may please coordinate with your system administrator to get a job script compatible with the cluster that you would use.
Very helpful! Thanks
I am new user how to creat checkpoint file?
Hi, thanks for reaching out to me -- there's option for .chk file while setting up the calculation -- please check it out -- Hope this helps
Sir I run energy first instead of optimising. Does it affect any of the data.
Thanks for reaching out to me. In case of single point energy calculation geometry is unaltered. However, it's recommended to run Opt+Freq calculation first and then single point energy calculation.
Sir, i have installed gaussian view 6 version ,in gaussian calculation setup window, I can't click sunmit option, don't know why is that?Can you help me for that.
Hi, thanks for reaching out to me. You need Gaussian software to run calculation. GaussView is just a visualization software.
How to install gussion software
Hi, thanks for reaching out to me. This is a paid software.
How to calculate size of vacuum and energy convergence by gussian
Hi, thanks for reaching out to me. I think you will be able to find those in your output file.
@@sarasijadas8627 how could you make a video on it
Can you give me your insta or email to ask you something because i have a problem
thank you
Well described..Thanks
Thank you
When I tried the optimization of the molecule, theres a notice " the processing of the last link has been ended abnormally", what should I do then? hoping for your positive response. thank you!
Hi, thanks for reaching out to me. You may check if any error crept therein and consider repeating the calculation.
I have a fchk file but the "new cube" option is blanked out when I try making the surfaces :(
were you able to solve it? that happens to me too 
it happens to me too.. pls help
Can you please tell under which name is the electrostatic potential for each atom is mentioned in the log file
Sir? I dont have this ssh secure file transfer client. What should i do now?
Hi, thanks for reaching out to me. You may consider downloading it.
Can I use the gaussian output file (the LOG file) to construct ESP map?
No, you cannot use .log file to construct ESP map. You will have to re-run your simulation with instructions to generate checkpoint (.chk) file. Then convert .chk file to formatted checkpoint (.fchk) file. Then generate cube files from .fchk file. Then you can use the cube file to generate ESP map. .chk > .fchk > cube file > ESP map
@@durgeshwagle6774 thank you so much
@@durgeshwagle6774 how to convert .Chk into .fchk please tell
@@05_FuNnY_cArToOn It depends whether you have windows or Linux system. If you have windows, you can open the Gaussian program and go to utility and then to Formchk which will help to convert .chk to .fchk. For linux, you will have to load the gaussian module and then use following syntax: formchk [options] chkpt-file [formatted-file] Example: $ formchk propell.chk propell.fchk Always include the -3 option when moving files between different types of computers
What is the keyword that we use in the input file ? used pop=full or pop=esp?
Thanks
Is there any way i can get the electrostatic potential values for every atom? perhaps in table form? thanks!
yes, they are usually printed in the gaussian .log or .out file
Buen video, más a mi no me sale la opción new cube
nice
Another helpful video from this series. Thank you so much. You have made learning of basic computational calculation easy for us who knows nothing about this. Thanks again.
Thanks for your kind words of appreciation and encouragement. Please share to whom it may concern. Let's learn together.
A helpful video. What command to use in username.sh file? Can you please share any link or the commands details? Will be helpful- with regards From IIT Guwahati
Thanks for your comments. Please share to whom it may concern. Jobscript with extension .sh varies from system to system. You may please communicate with your system administrator regarding this. You may also find a few UNIX commands here: www.cup.uni-muenchen.de/oc/zipse/teaching/computational-chemistry-1/topics/basic-unix-commands/
Very commendable!
Thanks for your kind words of appreciation. Please stay tuned and keep watching. 😊
Thank you so much for this video. Thank you so much for your efforts. Eagerly waiting for the next video. If you also mention that how to create new folder in Dirac, the commands you are using to submit the job, etc, will be more helpful for them who are completely new with gaussian. Thanks again.
The next video is already online. You may also search the commonly used commands online. Dirac is accessed via central facility offered by our institute and hence tricks of the trade can't be discussed in detail on public forum.