I have uploaded Shermo 2.0.8, now the PGlabel can be specified via argument.

Thanks Sir

Sir can you please add support for PGlabel parameter in command line. By running Shermo.exe orca.out  -PGlabel D5h I get this error
Error: Unable to recognize argument -PGlabel

I have uploaded Shermo 2.0.8, now the PGlabel can be specified via argument.

Abdullah wrote:

Sir WB97XD/def2tzvp ZPE scale factor be used for WB97X-D3/def2tzvp?

In principle it is not suitable, the two functionals employ different omega parameters, which notably affects exchange part of the functional and optimal scale factor.

You can fit scale factor yourself, see //www.umsyar.com/391 (in Chinese, you can use Google translator)

Sir following your guide I get frequency scale factor of 0.9481 and ZPE scale factor 0.97541. Now  I put in Shermo settings sclZPE= 0.97541 but what values should I put in sclheat, sclS and sclCV?

Thanks sir, Shermo successfully computed G value for single atom. Sir can we set point group for molecule in Shermo? as sometimes if actual point group of molecule is Cs or higher but due to little variations in bonds of optimized geometry Orca and Shermo both find it C1.

I will add this feature very soon, new version will be released today or tomorrow, and I will let you know here.

Sir WB97XD/def2tzvp ZPE scale factor be used for WB97X-D3/def2tzvp?

In principle it is not suitable, the two functionals employ different omega parameters, which notably affects exchange part of the functional and optimal scale factor.

You can fit scale factor yourself, see //www.umsyar.com/391 (in Chinese, you can use Google translator)