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#1 2023-01-23 11:21:12

clemens
Member
Registered: 2022-01-25
Posts: 9

Compatibility with DFTB+

Dear all,

Is it possible to combine DFTB+ calculations (https://github.com/dftbplus/dftbplus, https://dftbplus-recipes.readthedocs.io … ndex.html) with Multiwfn analysis? I did not find any information through a web search, and DFTB+ does not seem to output wavefunction files (FCHK or so). 

Thanks for your help and best,
Clemens

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#2 2023-01-25 06:42:08

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,611
Website

Re: Compatibility with DFTB+

Dear Clemens,

Multiwfn doesn't formally support DFTB+.

At semiempirical level, currently only the .molden file generated by xtb code at GFN-xTB level is supported.

Best,

Tian

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