4 жыл бұрын
4 жыл бұрын
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@leenmokhtar2019 14 күн бұрын
How can I make NLo
@varukolumahipal1330 3 ай бұрын
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
@girjabaghel7899 4 ай бұрын
I subscribe to your KZbin channel sir
@girjabaghel7899 4 ай бұрын
Request request request request sir ji
@girjabaghel7899 4 ай бұрын
Pls help me sir ji
@girjabaghel7899 4 ай бұрын
I am simple chemistry teacher sir ji
@girjabaghel7899 4 ай бұрын
Pls send gaussvive software
@girjabaghel7899 4 ай бұрын
Nice sir ji
@girjabaghel7899 4 ай бұрын
Request sir ji
@girjabaghel7899 4 ай бұрын
Pls send your mobile number sir
@girjabaghel7899 4 ай бұрын
I subscribe to your KZbin channel sir
@SubhadipDe-i2d 5 ай бұрын
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!
@TaoufikGourti 5 ай бұрын
Hi I want to extred the informations structurals of moleculs an the output file. can I do that?
@bahire890 5 ай бұрын
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.
@digitaldiary7666 6 ай бұрын
Sir.. In my cas new cube option is not active can you please tell me what to do
@sarasijadas8627 6 ай бұрын
Hi, thanks for reaching out to me. Please check if you have Gaussian installed alongside GaussView.
@ansuzacharia8675 9 ай бұрын
Sir...how much time it needs to optimize a novel complex molecule?
@sarasijadas8627 9 ай бұрын
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.
@pranaymaitra 10 ай бұрын
Job script?
@sarasijadas8627 10 ай бұрын
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.
@shongangai7618 Жыл бұрын
Very helpful! Thanks
@waqasniaz9899 Жыл бұрын
I am new user how to creat checkpoint file?
@sarasijadas8627 Жыл бұрын
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
@ajaydevr2980 Жыл бұрын
Sir I run energy first instead of optimising. Does it affect any of the data.
@sarasijadas8627 9 ай бұрын
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.
@dilinapramodya Жыл бұрын
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.
@sarasijadas8627 Жыл бұрын
Hi, thanks for reaching out to me. You need Gaussian software to run calculation. GaussView is just a visualization software.
@sanvedanashukla2656 Жыл бұрын
How to install gussion software
@sarasijadas8627 Жыл бұрын
Hi, thanks for reaching out to me. This is a paid software.
@feelmotivated7256 Жыл бұрын
How to calculate size of vacuum and energy convergence by gussian
@sarasijadas8627 Жыл бұрын
Hi, thanks for reaching out to me. I think you will be able to find those in your output file.
@feelmotivated7256 Жыл бұрын
@@sarasijadas8627 how could you make a video on it
@Cryptomaniac719 Жыл бұрын
Can you give me your insta or email to ask you something because i have a problem
@enseignante6444 Жыл бұрын
thank you
@shilpichowdhury5866 Жыл бұрын
Well described..Thanks
@innokirigiti Жыл бұрын
Thank you
@johnmarkbalamad3571 Жыл бұрын
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!
@sarasijadas8627 Жыл бұрын
Hi, thanks for reaching out to me. You may check if any error crept therein and consider repeating the calculation.
@armwrestlingprofessor 2 жыл бұрын
I have a fchk file but the "new cube" option is blanked out when I try making the surfaces :(
@oscarespinoza8208 8 ай бұрын
were you able to solve it? that happens to me too 
@workoutismypassion 2 ай бұрын
it happens to me too.. pls help
@shobhitasharma9117 2 жыл бұрын
Can you please tell under which name is the electrostatic potential for each atom is mentioned in the log file
@faisaljamil6719 2 жыл бұрын
Sir? I dont have this ssh secure file transfer client. What should i do now?
@sarasijadas8627 Жыл бұрын
Hi, thanks for reaching out to me. You may consider downloading it.
@prathvisingh8288 2 жыл бұрын
Can I use the gaussian output file (the LOG file) to construct ESP map?
@durgeshwagle6774 2 жыл бұрын
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
@prathvisingh8288 2 жыл бұрын
@@durgeshwagle6774 thank you so much
@05_FuNnY_cArToOn 2 жыл бұрын
@@durgeshwagle6774 how to convert .Chk into .fchk please tell
@durgeshwagle6774 2 жыл бұрын
@@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
@pavee.apilardmongkol 2 жыл бұрын
What is the keyword that we use in the input file ? used pop=full or pop=esp?
@shakilcuchem 2 жыл бұрын
Thanks
@alexjosuemoralez6271 2 жыл бұрын
Is there any way i can get the electrostatic potential values for every atom? perhaps in table form? thanks!
@durgeshwagle6774 2 жыл бұрын
yes, they are usually printed in the gaussian .log or .out file
@arleyr6364 3 жыл бұрын
Buen video, más a mi no me sale la opción new cube
@dhirsingnaik5888 3 жыл бұрын
nice
@pritishbiswas6624 3 жыл бұрын
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.
@sarasijadas8627 3 жыл бұрын
Thanks for your kind words of appreciation and encouragement. Please share to whom it may concern. Let's learn together.
@websitetour7275 3 жыл бұрын
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
@sarasijadas8627 3 жыл бұрын
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/
@AyanSarkar1 3 жыл бұрын
Very commendable!
@sarasijadas8627 3 жыл бұрын
Thanks for your kind words of appreciation. Please stay tuned and keep watching. 😊
@pritishbiswas28 3 жыл бұрын
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.
@sarasijadas8627 3 жыл бұрын
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.