Avogadro with Gaussian + NBO

[@IaNiusha]

By the way, if you don't have NBO tool bought, ORCA chem. software computes NBOs too! For free =) it's a bit tricky to visualize, but it's doable. Good luck!

[@pramodpandey3745]

.Dear ma'am, Thank you very much for these tutorial video.......very helpful with best regards

[@HaiderMUmran]

Please, can you help me to build of the polypropylene (BOPP) film and calculate the crystalline chain to it using Gaussian optimization?

[@nasir8761]

Dear.Madam, I want to know how we can plot some structure of Ionic liquid in avogadro. The main problem is the positive and negative charge on the ionic liquid...In addition in the Auto optimization tool what should be the Force Field and what should be Algorithm....Thanks alot for your co-operation...

[@IaNiusha]

Nasir You can't do this in Avogadro. ILs are too complex for this program, so you would need to do lots of reading and use a full ab initio software like Gaussian/ ORCA/ GAMESS to do something like that. There also exist special force fields for that too, but they are rarely part of non-specific programs like Avogadro.

[@nasir8761]

IaNiusha ...Actually what i want to do is to calculate the are and volume parameters for a UNIQUAC model. I just want to take the co-ordinates from avogadro and then take it to GAMESS and calculate these parameters...I just want to know whether i can generate separate avogadros file for Cation and anion of ionic liquid or just draw them in a similar file....If i could draw them in a different file how to combine them...

[@IaNiusha]

yeah you can draw anything you would like in avogadro, but you cannot optimize anything you would like there!

[@nandhiniphysics299]

Dr mam why we study NBO analysis ? For what ?

[@IaNiusha]

it's a different way to get a population analysis and a bunch of other important properties of a molecule

[@nandhiniphysics299]

thank you mam .... your lecture really give valuable knowledge about NBO .. i m just beginner of this field

[@XManMaroc]

thank you :)

[@IaNiusha]

XManMaroc I'll do the next one on the visualization of NBO surface plot. Once I figure it out =))

[@pramodpandey3745]

IaNiusha Dear ma'am.... waiting for this one also...