<![CDATA[Multiwfn forum / Compatibility with DFTB+]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=764 Wed, 25 Jan 2023 06:42:08 +0000 FluxBB <![CDATA[Re: Compatibility with DFTB+]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2930#p2930 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

]]> Wed, 25 Jan 2023 06:42:08 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2930#p2930 <![CDATA[Compatibility with DFTB+]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2928#p2928 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

]]> Mon, 23 Jan 2023 11:21:12 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2928#p2928