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Ah I see!
It becomes clear when "printing information about all orbital"
Thanks!
Hello!
I've noticed an inconsistency when generating the orbcomp.txt: The orbital composition analysis is different when first performing a population analysis.
Steps to reproduce:
a)
> Multiwfn co.molden.input # molden file generated with orca
> 8 # Orbital composition analysis
> 8 # Calculate atom and fragment contributions by Hirshfeld method
> 1 # Use build-in sphericalized atomic densities in free-states (recommended)
> -4 # Export composition of every atom in every orbital to orbcomp.txt
orbcomp.txt contains all orbtals
b)
> Multiwfn co.molden.input # molden file generated with orca
> 7 # Population analysis and atomic charges
> 1 # Hirshfeld atom population
> 1 # Use build-in sphericalized atomic densities in free-states (more convenient)
> n # If output atoms with charges to freq.molden.chg in current folder
> 0 # return to main menu
> 8 # Orbital composition analysis
> 8 # Calculate atom and fragment contributions by Hirshfeld method
> 1 # Use build-in sphericalized atomic densities in free-states (recommended)
> -4 # Export composition of every atom in every orbital to orbcomp.txt
orbcomp.txt contains only first 16 orbitals (for carbon monoxide, which has 14 occupied)
Best,
Nico
It works like a charm, thank you very much!
Note this should technically say `basin` instead of `atom`:
-4: Export composition of every atom in every orbital to orbcomp.txt
This would be very nice, thanks a lot!
I believe it would be very valuable to asses some other analysis methods that rely on orbitals such as LOBA. Hirshfeld partitioning might not be flexible enough for a very asymmetric atom environment and this could be tested with the AIM population.
Hi,
is it possible to decompose the MOs into their contribution to each of the AIM basins?
I feel like it should be possible to extract the information from the AOM.txt that can be generated in the "17 Basin analysis" menu, but the basins are not available in the menu "8 Orbital composition analysis".
Is it possible to get a similarly concise output for the orbital compositions as in, say, the Hirshfeld partitioning?
Best and thanks in advance,
nico
Hi,
I compiled the noGUI version of MultiWFN dev 3.7 and want to share my experience.
*) Hashbang
I would strongly suggest to add #!/bin/bash as the first line to the noGUI.sh, since runnig ./noGUI.sh will launch whatever shell the user is using.
*) Grep matches binary files
In some files the grep command recognizes a special character and assumes the file as binary. This is then appended to some files in the noGUI/ folder and causes compilation problem. Adding the -a option will make grep treat all files as regular text files.
*) Grep regex
In otherfunctions.f90 a plotting-related function is called that is not included in the grep command: "call axsscl"
Another way of making the grep command look nicer would be to give individual expressions instead of the logical |
grep -a -v -i -e "use dislin_d" \
-e "use plot" \
-e "use GUI" \
-e "call gifmod" \
[...........]
-e "call setgraphformat" \
-e "call setfil" \
-e "call SETVLT" \
-e "call axsscl" $f90 > noGUI/$f90
*) walltime in STM subroutine
Three lines with walltime calls cause problems in the STM subroutine, that I simply deleted from the otherfunc3.f90. I don't know why, but without those it compiled nicely!
1446 call walltime(iwalltime1)
1462 call walltime(iwalltime2)
1463 write(*,"(' Calculation took up time',i10,' s')") iwalltime2-iwalltime1
Thank you very much for your clear instructions. I adapted the population.f90 to my needs and recompiled it.
A few comments that might help other users:
*) .wfn files generated wtih ORCA
MultiWFN suggests not to use .wfn file generated with ORCA due to non-standardized format. This problem can be circumvented by generating a molden input file from ORCA and convert this with MultiWFN to .wfn, since MultiWFN can handle the non-standardized ORCA molden input file.
*) Charges higher than +-3
In order to include more extreme charges (+- 4) the population.f90 has to be changed in a couple of places within the genatmradfile subroutine. It worked for -4, but not for -5. (e.g. for metal carbides this gives Error: atmrad/C@.rad was not prepared! for charges < -4 on carbon). However, the iterative Hirshfeld is not applicable to these problems anyways, because the free anions – and thus proatoms – are not stable. Maybe it would help to include a warning about the limit of the method for non-organic molecules?
*) Transition metals
It rightly states in the population.f90 file that the spin multiplicity for transition metal ions are determined based on chemical intuition. Users should check this in particular the metals in their system. I personally changed the spin multiplicity for Fe2+ to 5, since I am assuming a 3d6 configuration for my system. But this only matters if you let Gaussian generate the densities.
Hi there,
I am wondering whether the iterative Hirshfeld atomic charges can be generated without access to Gaussian. Is it somehow possible to generate the proatom densities prior to the calculation?
I am using MutiWFN v3.6.
Thanks for the help!
Best,
nico
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