Avogadro with Gaussian Tutorial: NMR

[@Javaslinger7730]

Thank for this. Still useful after these few years. Has much changed since 2015?

[@aninditapati4508]

For 13 C NMR we have to take which values isotropic or anisotropic?

[@arthuraverdunk9620]

YOu didnt show where i can add the name of my nmr solvent, because i would like to calculate in DMSO.

[@madanjitender]

Please provide input Files.

[@chanakyaramesh7625]

hey, i wanted to know if its possible to get H NMR and FT-IR spectra for a molecule using avogadro and gaussian?

[@IaNiusha]

Chanakya Ramesh Yes, it is possible.

[@chanakyaramesh7625]

Is there any tutorial available for it?

[@IaNiusha]

Chanakya Ramesh Avogadro with Gaussian Tutorial: NMR , Avogadro with Gaussian Tutorial FREQ

[@chanakyaramesh7625]

IaNiusha thanks a lot :)

[@blairesorenson8084]

Do you have a tutorial on NMR shifts using Orca?

[@IaNiusha]

Not yet, it's on the to-do list

[@johanmendoza96]

Hello, all your videos are so interesting, but I have a question related with te ionic bond, How can you work with a molecular group as the ammonium sulfite (NH4)2SO3? I mean if you have to identify the charge in the NH4 moiety as positive, and in the sulfite group negative.

[@IaNiusha]

then your overall charge is zero, and the program should assign the electrons on its own =)

[@johanmendoza96]

IaNiusha I understand that the overall charge must be zero, but how can I build the molecule indicating the negative charges over the O and the positive ones over the N atoms?

[@IaNiusha]

Johan Mendoza you can't...and you don't need to. it will all happen on its own as you run the optimization

[@johanmendoza96]

Johan Mendoza Because I can't link the N and the O atoms with a covalent bond, because in this case, the bond type is a ionic bond, only attracted by an electrostatic charge.

[@johanmendoza96]

Thak you, I will try the first optimization, nice videos.

[@ReneVaeli]

Hey. I would like to compute the chemical shift for only one specific dopant atom inside its surrounding (parent) crystal unit cell. How can I only calculate the chemical shift of only that particular dopant atom? Would it even save me computation time? Also, I dont want to optimise the structure, I just want to calculate the NMR shifts and leave the structure as I had it in Avogadro. Thank you in advance!

[@ittaloalvarenga2365]

Is there any way to get in touch with you? By email or something

[@IaNiusha]

[e-mail]

[@IaNiusha]

Recently found this website: cheshirenmr.info/Instructions.htm The group works on developing corrections for Gaussian NMR calculations. Really neat work, works like a charm!

[@ruslanzaraf8298]

Have you eve calculated Fullerenes?

[@IaNiusha]

Руслан Фут Не, у меня компик задымится от такого кол-ва атомов! можно в принципе испрользовать симетрию, но мне как-то пока не приходилось =)

[@ruslanzaraf8298]

IaNiusha У меня считает, сутками, но считает С60. Извините за глупые вопросы - никогда не приходилось заниматься молекулярным моделированием, у меня совсем другое направление исследования...более прикладное. Но мой научрук очень хочет, чтобы я все посчитал.В другом видео я спрашивал, какую энергию считает Гауссиан. У меня есть конкретная задача - посчитать Свободную Энергию Гиббса. Я точно знаю, что это возможно при использовании Авогадро-Гауссиан - мой предшественник посчитал несколько изомеров фуллеренов. Просветите пожалуйста, как, что, куда ? =)Еще вопросики - ошибка could not run povray - при анимации это норма? =)

[@IaNiusha]

Руслан Фут вот прочитай вот это: www.gaussian.com/g_whitepap/thermo.htm Povray нужно отдельно установить и линк сделать между авогадро и Povray иначе она его не найдёт!

[@ruslanzaraf8298]

IaNiusha А, ну порсто надо во Frequency считать...

[@ruslanzaraf8298]

IaNiusha Кстати, программа ест максимум 15 000 кб. Нет способа ее ускорить??

[@XManMaroc]

thank you ;)

[@cccccuy]

The bigger the better...