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#1 Multiwfn and wavefunction analysis » Mayer-bond-order-analysis » 2021-04-11 20:20:01

Pratik7320
Replies: 1

This is Mayer bond order analysis
bal2.png

This is bond path image of bal2
bal2-bondpath.png

Now, my question is if the mayer bond order between 2(Al) & 3(Al) =1.087242( that is, it has single bond character), then why this bond order is not reflected in the bal2-bondpath.png between 2(Al) & 3(Al)? (it seems like there is no bond between 2(Al) & 3(Al))

So, I have attached my input file.
my input file is as follows:-
forum.png

Please reply sir.

#2 Re: Multiwfn and wavefunction analysis » WBI analysis is not matching » 2021-03-21 05:19:02

Pratik7320

ok, sir, I'll check...thank you sir

#3 Re: Multiwfn and wavefunction analysis » WBI analysis is not matching » 2021-03-20 18:50:01

Pratik7320

this is my input file sir.

balga.png

#4 Multiwfn and wavefunction analysis » WBI analysis is not matching » 2021-03-18 05:30:23

Pratik7320
Replies: 4

balga-bondpath.png


balga-new.png

When I'm trying to analyze Wiberg bond indices of the following BAlGa cluster, it shows this attached result(Red-colored square).
But sir, from this bondpath.png, it seems like there is no such bond b/n 1(Ga) & 3(Al)..but Wiberg bond order analysis shows the bond order b/n 1(Ga) and 3(Al) is 1.458971..... which means it is in b/n double bond and single bond character, but from the image, it does not seem like.
Plz, reply sir. What type of error have I made?

#5 Re: Multiwfn and wavefunction analysis » want to analyze WBI bond order analysis, » 2021-03-13 19:49:39

Pratik7320

9.png

8.png

but sir see when pop=(full,nbo) is there, then normal termination of job occurs, although this is wrong method to find out wbi(wiberg bond indices) cal.

plz reply sir

#6 Re: Multiwfn and wavefunction analysis » want to analyze WBI bond order analysis, » 2021-03-13 19:46:09

Pratik7320

7.png

6.png

sir when i put pop=nboread , then i got the following error

#7 Multiwfn and wavefunction analysis » want to analyze WBI bond order analysis, » 2021-03-13 17:49:55

Pratik7320
Replies: 4

3.png

4.png

5.png


sir, input file although contains the keyword 'DMNAO', but till i am not able to do wbi bond order analysis.

#8 Re: Multiwfn and wavefunction analysis » file error in disini » 2021-02-03 05:23:23

Pratik7320

file operation permission means  sir you want to mean .wfn, .molden, .fch these extension files are only supporting? but if for my case it was job.wfn file which is supported by multiwfn but I'm getting error.
plz reply sir

#9 Re: Multiwfn and wavefunction analysis » file error in disini » 2021-02-02 19:21:34

Pratik7320

sir please see this below attached fle for better understanding...
there is no problem with DISLIN  , I'm  facing problem with disini, not with DISLIN


IMG-20210203-001734.png

#10 Re: Multiwfn and wavefunction analysis » file error in disini » 2021-02-01 04:45:13

Pratik7320

i ve downloaded the following version(windows version)
Binary package (including precompiled executable file, example files, scripts and so on)
Windows 64bit: Multiwfn_3.8_dev_bin_win64.rar
which was  Last updated on  2021-Jan-29
my os is:- 8gb ram, ssd, 64-bit
plz reply sir

#11 Multiwfn and wavefunction analysis » file error in disini » 2021-01-28 19:33:22

Pratik7320
Replies: 7

when i'm going to upload .wfn file, then it is showing 'file loaded successfully'
then error occurs as follows:-
<<<< warning 36:File error in disini !
and then automatically the multiwfn.exe interface has vanished......why this type of error I'm getting?
plz answer asap

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