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#1 Re: Multiwfn and wavefunction analysis » Batch calculate MPP planarity index » 2022-03-04 07:31:08
Hi Tian,
thank you for your help!
This work well now :-)
Best,
Dobelman
#2 Re: Multiwfn and wavefunction analysis » Batch calculate MPP planarity index » 2022-03-02 13:40:20
Hi Tian,
so I used cmder, but now I need to point to the exe file.
I have all files in same folder, but still I'm not able to find the executable.
What do I miss?
Kind regards,
Dobelman
#3 Re: Multiwfn and wavefunction analysis » Batch calculate MPP planarity index » 2022-03-01 11:30:48
Hi Tian,
I'm forced to use Windows. Can you also help here, please?
Thank you!
Dobelman
#4 Re: Multiwfn and wavefunction analysis » Batch calculate MPP planarity index » 2022-02-28 08:13:31
Dear Tian,
as input file I use 3D files like .xyz or .mol.
In command line it works fine, but I cannot get it working in batch mode.
Can you help or maybe post an example?
Thank you very much for your help!
Dobelman
#5 Multiwfn and wavefunction analysis » Batch calculate MPP planarity index » 2022-02-18 09:16:16
- Dobelman
- Replies: 8
I'm using 3.8 dev version to calculate MPP.
once the file is uploaded I press
- MPP
- a (or all atoms)
Then MPP and SDP are calculated.
I tried to use in analogy to the examples for the genELFcub.txt
the following sequence
MPP
a
2
So far I did not succedd to do this in batch mode from .xyz or .mol files.
also when using the 3.7 version it crashes afte adding MMP.
Thanks for helping me out!
Dobelman
Pages: 1