Avogadro with Gaussian Tutorial MOs

[@strydomobile]

Thank you soft spoken lady! Keep producing these vids. Feel like a kid in a candy store running these things.

[@hedgeclipper418]

apparently you can turn your regular .chk into a .fchk after the calculation. The problem with formcheck is that it will ALWAYS be named test.fchk, so you can't do many calculations with formcheck in parallel. If you run the calculations with a %chk= card, you can type formchck name.chk after the calculation and Gaussian will create name.fchk

[@science_10523]

actually in my "create surface " window there is no MO plotting option. can anyone help me??

[@murpholinox]

Thanks a lot! I've been searching for something like this for the last semester. Really nice tutorials. A question here... which version of Avogadro are u using?

[@SJR-2024-JJ]

Where are you now? Why we dont see new videos?

[@ferb.3045]

This video is the same as your work, AMAZING! thank you so much!

[@science_10523]

madam i m using Gaussian 98 version. it does not contain Test.Fchk file. probably so i am not able to draw homo lumo of water from output file. can you please help me.

[@IaNiusha]

RE:XmanMaroc Could you give me more details? What type of calculations are you trying to run? what is your input like?

[@isaac3000]

This is so helpfull! I subscribed for future reference!! Thank You so much!!

[@emu5088]

Very helpful, thank you. One issue I'm confused about though: the bandgap of water should be about 6.9 eV, correct? Taking the LUMO-HOMO in this example, I get .699 ha (19.025 eV). What am I missing?

[@IaNiusha]

This value is probably for bulk liquid water? The example here is single molecule gas phase. So the results should be different. Read this paper by Cabral "The Kohn-Sham density of states and band gap of water: From small clusters to liquid water".

[@emu5088]

IaNiusha That makes sense, thank you. I'm interested in a system of monolayers on a surface. Is it possible to use Avogadro/Gaussian to model such a system?

[@IaNiusha]

emu5088 Probably. I haven't done it myself, but I have seen papers where it was described. You will need a quite powerful computer or even a cluster to ran this type of calculations.

[@emu5088]

IaNiusha Luckily, I have access to my university's 13 TFlops cluster. You've been incredibly helpful, thanks. Subscribed.

[@IaNiusha]

I wish you the best of luck!

[@caseysimons1786]

Is there a way to use this to calculate hyperpolarizabilities?

[@IaNiusha]

Read this, should be very helpful to you =) www.ccl.net/chemistry/resources/messages/2011/01/15.001-dir/

[@XManMaroc]

First of all, thank you for your vedios and pdf course about Gaussian and Avogadro softwares. I have a probleme in Gaussian 09 (when the calculs beginning) : Error message 2070. i dont know why this message appear ! The configuration of my computer is as follow : Windows 7 - 32bit - RAM 4Gb - Intel Core 2 i5 2GHz. thank you Ms.

[@mohamedaminebenabdallah1180]

it is a very useful information, thank you a lot for your vidéo squence

[@foxtrot2x]

Nice videos!! I am new in gaussian and they really help. Is it possible to use Avogadro to visualize the total electron density difference between ground and excited states (For example for a HOMO-LUMO transition)? Thanks in advance

[@IaNiusha]

+Frederic Friscourt Thank you, Frederic! I don't think you can do that with Avogadro =( sorry

[@foxtrot2x]

+IaNiusha Thanks for replying Anna. Maybe using another visualizing program? GaussView?

[@IaNiusha]

Probably GaussView does it, but I don't have it! I'll read up on it, and if I find something, I'll get to you

[@foxtrot2x]

+IaNiusha Thank you so much, I really appreciate it!!

[@IaNiusha]

+Frederic Friscourt Hey, you can compute that using ORCA and make it into a cube file. The cube file can be opened using Avogadro with a minor glitch

[@noeaguilar4521]

Love your tutorials! Thanks

[@HenriqueCSJ]

Hi, Thank you for your videos. I'm having problem computing MO for [Fe(H2O)6]2+ and 3+. After just a few seconds of calculation I receive a error message "The link died".

[@IaNiusha]

hey =) what is your input like? what did you put in the command line section?

[@circulartext]

this is amazing

[@galvanizedcorpse]

thanks so much! your videos are more useful than the guys at the computer service central of my f+cking university

[@IaNiusha]

А что за универ, интересно?

[@galvanizedcorpse]

+IaNiusha Hi! sorry for the late reply I didn't see your reply. I'm not Russian but I love Russia (I'd been there 3 times now :) ) , I'm learning Russian but I don't dare to write or speak it... I'm currently in a Scandinavian Country, but I'm from LatinAmerica... I don't want to be disrespectful with the guys from the computer center.... soy let's just leave it like that if you don't mind!... This particular video "opened my wings" hehe, and actually right now I'm getting my hands into multimolecular stuff with GROMACS... besides doing a lot of things with Gaussian... I'm the only guy in the Group who does this and it's great to attract more and more attention to this beautiful field (usually "hated" by experimentalists such like those in my group). I love your videos and the manual is online, thanks for the good job!

[@IaNiusha]

Thank you! I used v.1.0.1 =)

[@science_10523]

thank you my problem is solved

[@alexeyl7884]

Salut! Could you tell me how you did it?

[@gabrielferreira2002]

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