Tutorial 05 | Building Complex Molecules In Gaussview | Dr M A Hashmi

[@Urwahsohail-rq8rw]

You are doing a great job.. plz don't stop teaching us.. keep it up thanks

[@WisdomCenter]

Thank you, I will

[@zulqarnainchaughtai]

Excellent👌👌👌

[@Learning432]

Thanks Respected sir . Hope you will upload more about computational approach. 💖

[@WisdomCenter]

I will try my best

[@muhammadsaleemahmad9693]

Nice sir g.Thanks for guidance.

[@WisdomCenter]

Most welcome

[@Arun-if3xi]

Can I build an ionic species in gauss view?

[@aminafaiz3266]

Assalam o Alikum Sir Your lectures are very informative Sir in most of your lectures you used by default hatreefork method to run calculation but DFT can give more information So can we use DFT instead of harteefork

[@WisdomCenter]

W.salam Of course we use DFT for all practical purposes. These calculations are just for training purposes so I used the default option in GaussView there that is HF

[@AqibKhan-pp7kq]

Assalamoalikum sir! Kya complex sy molecule bhi Gaussian k through draw ho skty hain?

[@WisdomCenter]

Yes, I have a tutorial about drawing complex molecules. Please watch that

[@paulbk2322]

Dear Dr. Hashmi Please make a video on DFT calculation using the Broken Symmetry approach

[@WisdomCenter]

What is "Broken Symmetry Approach"? I cannot get it

[@paulbk2322]

@@WisdomCenter Dear Sir: for Broken Symmetry approach the following references may be useful 10.1021/jp076654c 10.1021/jp905077s

[@AjeetSingh-eo1qu]

Doctor Hashmi, these are some great lectures and has helped me a lot. I was hoping if you can advice me how to get the singlet triplet energy gap of a molecule and the calculations that are needed to be done and if u can make a video on emission spectra ( if thats not possible can u advice me how or where can i learn it, if i can interact with u via email than it would be a great help), regards.

[@WisdomCenter]

Thank you Ajeet. To calculate singlet triplet energy gap you simply optimize the structure at singlet state, then triplet state and find the difference in energies of the two. I have no experience calculating emission spectra yet. my email is given in the description of newly uploaded videos.

[@AjeetSingh-eo1qu]

@@WisdomCenter thank you Dr. Regards.

[@sonia_dhull]

Respected sir im not able to move by pressing alt+shift.

[@WisdomCenter]

Are you on a Windows computer?

[@SaritaSingh-vn5it]

​@@WisdomCenteryes sir it's not moving on window.

[@aumtrivedi668]

If I press R in my gaussian 6.0.16 it opens up an atom selection brush instead of rotating the fragment I really need this to work for my project can you please help?

[@aumtrivedi668]

"Atom Selection Rubberband" comes instead of Rotating the fragment

[@WisdomCenter]

You can press "Alt" button and by keeping it pressed, you can move one fragment

[@aumtrivedi668]

@@WisdomCenter Thankyou so much for this it helped me in a place I was struck from since days!

[@saidjmerzouk6162]

salam alaykoum, respect for your videos. Please Sir, how can i make the optimisation of two interacting molecules? one molecule is an complex (metal + ligands) and the second one ia a normal molecule.

[@WisdomCenter]

W.salam It depends how the molecules are interacting. You can simply make them in 3D using GaussView and then optimize as you optimize any one molecule. remember to take care of the charge if any of the molecules is charged.

[@arshikhan5136]

Sir, how to draw charge transfer complex with donor and acceptor molecule ..plz take an example of it

[@WisdomCenter]

Whatever you want can be drawn in GaussView. Just keep it handy in front of you in ChemDraw or on a paper and draw by looking at it in GaussView