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#1 2023-02-21 15:49:43
- Ossama
- Member
- Registered: 2019-11-12
- Posts: 20
ELF as user-defined function
Hello!
In "quantitative analysis of molecular surface", is there a way to make the electron localization function (ELF) the user-defined function?
In the manual, there are over 100 functions of which none is ELF.
I know there are many ready-to-use user-defined functions that are pertinent to Pauli repulsion, but I wished if ELF specifically was available. I also am aware that I can export cubes of the electron density and ELF then map the later on the electron density isosurface and perform the molecular surface analysis, but for large numbers of molecules this consumes as much as 10 times effort.
Thanks!
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#2 2023-02-21 22:52:47
Re: ELF as user-defined function
I just updated Multiwfn. Now if you set "iuserfunc" in settings.ini to 10000+i, then the ith real space function will be chosen as the user-defined function. Therefore if iuserfunc is set to 10009, then the 9th real space function (ELF) will be considered as the user-defined function.
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#3 2023-02-22 02:31:30
- Ossama
- Member
- Registered: 2019-11-12
- Posts: 20
Re: ELF as user-defined function
Thank you so much!
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#4 2023-04-05 09:39:33
- physicist34
- Member
- Registered: 2023-04-05
- Posts: 2
Re: ELF as user-defined function
Hello
how can I using SIESTA code for analyzing ELF. Have any tutorial?
Thanks
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#6 2024-03-15 13:13:10
- physicist34
- Member
- Registered: 2023-04-05
- Posts: 2
Re: ELF as user-defined function
@Tian Lu. Hello. İf i have cube files which generate from siesta code. Can we use the cube files for ELF analysis in Multiwfn? or can we convert wfsx to wfn? Thanks
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#7 2024-03-15 23:11:21
Re: ELF as user-defined function
If you want to use Multiwfn to directly calculate ELF, you need a file containing wavefunction information as input file, see Section 2.5 of Multiwfn manual.
.cub file cannot be converted to .wfn and .wfx. Siesta employs numerical basis set, it cannot produce a wavefunction file supported by Multiwfn. However, CP2K can (in .molden format).
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