Thank you very much for this tutorial. I am facing an issue in getting isosurfaces on vmd. Density/interactions in whole structure is shown in grey instead of colors. And also could you plz make tutorial for NCI at S1 state. I read in a manual that ftch file of S1 opt structure will give the same results as the S0 state so we have to add "density" keyword in S1 opt file. Actually i have to proove that H-bonding is strengthened at S1 state.
I want to change rhe x-axis length instead of -0.05, 0.05 , but when i tried this length of axis is changing but plot is still showing in range of -0.05to 0.05
thank you for your reply sir .chk file generated by g16(Ubuntu) but i have installed g9.5 how to generate .fch and wsn file using .chk fie generated in ubantu file is .fch file sufficient do Qtaim calculation
I did as exactly But I discovered that after downloading the VMD, it show just 3 files inside the VMD folder. No scripts or other files like yours on the video. Could it be the reason for the error?
After the Hirshfeld charge calculation (followed by geometry optimization), open the .out (gaussian output file) in Notepad or Notepad++ tool and go down at the end you will see the Hirshfeld charge (as CM5) @@mehromadam
gauravjhaa.blogspot.com/2024/03/nci-analysis-from-scratch-using.html
Hi sir, VMD I'm using windows 11, VMD software is installed but it's not opening why?
Make sure it's property installed....locate the application in drive and try
Please let me know how to resolve the issue. My PS file that generate by gnuplot Rdgscattor do not read out by irfanview?
Your file may be corrupt or Irfan view may not be installed properly. Follow the steps in video. You will be able to do.
Thank you for this useful vedio.could u please try on second hyperpolarizability calculation also?
how to use .chk file generated in ubuntu use in multiwfn installed in windows
In Linux also you can generate .fch file using .chk
Thank you very much for this tutorial. I am facing an issue in getting isosurfaces on vmd. Density/interactions in whole structure is shown in grey instead of colors. And also could you plz make tutorial for NCI at S1 state. I read in a manual that ftch file of S1 opt structure will give the same results as the S0 state so we have to add "density" keyword in S1 opt file. Actually i have to proove that H-bonding is strengthened at S1 state.
I want to change rhe x-axis length instead of -0.05, 0.05 , but when i tried this length of axis is changing but plot is still showing in range of -0.05to 0.05
I think it's default than
Dear sir Command prompt isn't being recognise my commands
thank you for your reply sir .chk file generated by g16(Ubuntu) but i have installed g9.5 how to generate .fch and wsn file using .chk fie generated in ubantu file is .fch file sufficient do Qtaim calculation
directly convert .chk to .fchk in job TERMINAL by using the command formchk filename.chk filename.fchk. gaussian.com/formchk/
.chk file generated my friend using Gaussian 16 linux version but have do the calculation in Gaussian 9 how to convert .chk file to fch and wsn file
directly convert .chk to .fchk in job TERMINAL by using the command formchk filename.chk filename.fchk. gaussian.com/formchk/
Thank you very much.
Nice video
I cant get passed 11:20 on the video because the vmd command always reply that there is no such file (RDGfill.vmd) in the directory
You need to copy and paste the specific file in the beginning.... follow the steps properly
I did as exactly
But I discovered that after downloading the VMD, it show just 3 files inside the VMD folder. No scripts or other files like yours on the video. Could it be the reason for the error?
Yes, that's the reason
Okay
I have tried it again.
This time it says "Finished with coordinate file func1.cub. but didn't display any image of molecule unlike your video
@@israelekoro8617 Follow the video properly, and don't miss any steps. Use the same input file as said, ie. .fch file
Thank you sir
Sir. fch file generated sir but it is not run in AIM ple give Suggestions
Your file might be corrupted.
Hi
Can we prepare a single figure for critical points and NCI interaction. Please suggest such software in which we can do so.
@@heenacharaya5455 photoshop, power point, etc...
Can't we prepare single figure for both critical points and NCI interaction using vmd or any other such software?
@@heenacharaya5455 you need to do it manually...using raw data of both and plot it using...gnu plot, origin etc ..
thank you
nice
please, make video on hirshfeld plot from multiwfn.
Thanks for the Useful tutorial. Can we make this RDG image using Material studio output file??
No, Currently materials studio is not supported with NCIs calculations.
Kindly make a video on crystal explorer hirshfeld analysis of gaussian molecules.....
Use simply "pop=hirshfeld" along with your geometry optimization keywords
@@quantumguruji then next??
Please guide me in detail....
After the Hirshfeld charge calculation (followed by geometry optimization), open the .out (gaussian output file) in Notepad or Notepad++ tool and go down at the end you will see the Hirshfeld charge (as CM5) @@mehromadam
@@quantumguruji okay thanks.... can you also guide me how to generate its surface???..... please
@@mehromadam I also need that ..if you are able to get iso surface based on Hirshfeld charge, just let me know.
Thanks
Please make video on ONIOM.
Please, make a video on Fukui function calculation using gaussian output and multiwfn .
You just need the .chk file and follow the same method (in current video).
Thank you sir. Can you please guide on how to calculate the atomic radii in a molecule?
pubs.acs.org/doi/abs/10.1021/jp027492h
Gaussian 9 there is no formchk32.exe file formchk file exists
Look the gaussian (G09) directory carefully, it will be there.
Please can you do a video on QTAIM