Lecture 1: Geometry optimization using Gaussian software

[@girjabaghel7899]

Nice sir ji

[@leenmokhtar2019]

How can I make NLo

[@SubhadipDe-i2d]

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!

[@varukolumahipal1330]

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]

I subscribe to your KZbin channel sir

[@pritishbiswas28]

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]

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.

[@feelmotivated7256]

How to calculate size of vacuum and energy convergence by gussian

[@sarasijadas8627]

Hi, thanks for reaching out to me. I think you will be able to find those in your output file.

[@feelmotivated7256]

@@sarasijadas8627 how could you make a video on it

[@girjabaghel7899]

I am simple chemistry teacher sir ji

[@girjabaghel7899]

Pls send gaussvive software

[@dilinapramodya]

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]

Hi, thanks for reaching out to me. You need Gaussian software to run calculation. GaussView is just a visualization software.

[@ansuzacharia8675]

Sir...how much time it needs to optimize a novel complex molecule?

[@sarasijadas8627]

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.

[@girjabaghel7899]

Request sir ji

[@ajaydevr2980]

Sir I run energy first instead of optimising. Does it affect any of the data.

[@sarasijadas8627]

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.

[@sanvedanashukla2656]

How to install gussion software

[@sarasijadas8627]

Hi, thanks for reaching out to me. This is a paid software.

[@faisaljamil6719]

Sir? I dont have this ssh secure file transfer client. What should i do now?

[@sarasijadas8627]

Hi, thanks for reaching out to me. You may consider downloading it.

[@johnmarkbalamad3571]

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]

Hi, thanks for reaching out to me. You may check if any error crept therein and consider repeating the calculation.

[@girjabaghel7899]

Pls help me sir ji

[@websitetour7275]

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]

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/

[@pranaymaitra]

Job script?

[@sarasijadas8627]

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.

[@girjabaghel7899]

Request request request request sir ji

[@AyanSarkar1]

Very commendable!

[@sarasijadas8627]

Thanks for your kind words of appreciation. Please stay tuned and keep watching. 😊

[@girjabaghel7899]

I subscribe to your KZbin channel sir