Multiwfn forum

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

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