I am doing IRC calculation and i got this error: Maximum number of corrector steps exceeded. Then I gave this keyword irc=(maxcycles=100). Again I faced the same issue. What should I do now?
Thank you for your very helpful video! Just one question, how are you doing this in your local machine, wouldn't it take forever to finish such a costly calculation?
My transition state is corresponding to the imaginary frequency I want .but I tried calculating IRC I am not getting product formation in right section instead bond reforms with substrate 1( my reaction has H transfer from substrate1 to substrate 2) what to do in that case
Thank you so very much for your highly informative videos. Can you please help with DFT calculations using broken symmetry approach in Gaussia ? It will be a great help.
To perform DFT calculations using the broken symmetry approach in Gaussian software, you need to specify certain options in the input file. The broken symmetry approach is commonly used to study systems with open-shell electronic configurations or systems that exhibit spin contamination.
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great and simple video
Great
excellent... I was wondering
Can we use IRC for heterogeneous catalytic mechanisms?
@@pkpb8133 yes, you can.
I am doing IRC calculation and i got this error: Maximum number of corrector steps exceeded. Then I gave this keyword irc=(maxcycles=100). Again I faced the same issue. What should I do now?
@@aarzoosaharan1655 increase the stepsize.
Try this
irc=(calcall, maxpoints=30, stepsize=5, ReCorrect=Never, MaxCycle=100) functional/basis set
Dear Sir, What if we don’t know the intermediate state, please? Thank you.
Get the TS (Followed by IRC) and then follow the negative frequency to get a respective minima, which may be your intermediate.
hello techer.
I want to add temperature during optimization, how can I do that??
THANKS
functional/basis set freq temperature=300.0 pressure=2.0 (Temp. is in K and Pressure in atm)
I am a professor and I have few questions. Is there an email i get contact you through?
@@isaacagyekum3956 chemistjhaa@gmail.com
Thank you for your very helpful video! Just one question, how are you doing this in your local machine, wouldn't it take forever to finish such a costly calculation?
I'm glad you found the video helpful! I'm having workstation and its good enough for these calculations.
Sir I want to know one thing IRC calculation can be calculated in m06-2x basis set
Yes, why not
hi thank you for your video, i tried to make calculation of TS but the calculation made an error of type 9999; please could you help me ?
Watch my video on how to solve calculations errors in gaussian.
th-cam.com/video/AYALG1ooMyo/w-d-xo.htmlsi=aeRc3hyX6Fd1uzMS
My transition state is corresponding to the imaginary frequency I want .but I tried calculating IRC I am not getting product formation in right section instead bond reforms with substrate 1( my reaction has H transfer from substrate1 to substrate 2) what to do in that case
Once check your TS.
Thank you so very much for your highly informative videos.
Can you please help with DFT calculations using broken symmetry approach in Gaussia ?
It will be a great help.
To perform DFT calculations using the broken symmetry approach in Gaussian software, you need to specify certain options in the input file. The broken symmetry approach is commonly used to study systems with open-shell electronic configurations or systems that exhibit spin contamination.