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#1 2022-04-23 00:55:57
- T_Takeda
- Member
- Registered: 2022-04-23
- Posts: 1
About possibility the calculation ELF from electron density.
Dear developers,
Let me ask about calculation of ELF.
I calculated DFT of a periodic crystal with OpenMX software, which can export total electron electron density information as a Gaussian cube file.
However, present OpenMX cannot output its Laplacian, or ELF.
So I am wondering Multiwfn can calculate ELF directly from the obtained cube file of electron density.
Your Sincerely,
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#2 2022-04-23 02:28:51
Re: About possibility the calculation ELF from electron density.
This is not supported.
By the way, it is worth to note that, the only way of calculating ELF purely based on electron density is using the approximate version of ELF proposed in Chem. Phys. Lett., 351, 142 (2002), but the graphical effect is notably poorer than the original ELF. Although Multiwfn also supports this special form of ELF, Multiwfn doesn't support calculating it based on grid data of electron density.
To study ELF for periodic systems, it is recommended to use CP2K to generate .molden file (see Section 2.9.2.1 of Multiwfn manual), and use it as input file of Multiwfn for analyzing and plotting ELF.
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