Gibbs free energy of single atom in ORCA

Abdullah · 2021-02-06 19:23:51

I am calculating binding Gibbs free energy for Li doped C48, but in ORCA for single Li atom I get Final Gibbs free energy ... inf Eh.

sobereva · 2021-02-06 22:29:18

You can use Shermo (http://sobereva.com/soft/shermo/) to compute this value, you simply need to load output file of freq task of ORCA into Shermo, then thermodynamic quantities will be immediately printed.

Abdullah · 2021-02-07 06:04:44

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.

Last edited by Abdullah (2021-02-07 06:05:26)

Abdullah · 2021-02-07 06:08:21

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

sobereva · 2021-02-07 12:48:56

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 http://sobereva.com/391 (in Chinese, you can use Google translator)

sobereva · 2021-02-07 13:36:54

Abdullah wrote:

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.

Abdullah · 2021-02-07 15:35:00

sobereva wrote:

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 http://sobereva.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?

sobereva · 2021-02-08 01:48:13

sclheat, sclS and sclCV are always very close to 1.0, so you can safely set them to 1.0.

sobereva · 2021-02-08 04:57:17

I have updated Shermo 2.0.8 on http://sobereva.com/soft/shermo/, now the point group can be directly specified by "PGlabel" parameter in settings.ini.

Abdullah · 2021-02-08 06:51:20

thank you professor

Abdullah · 2021-02-08 23:05:30

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

sobereva · 2021-02-09 23:15:48

Abdullah wrote:

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 · 2021-02-10 06:42:50

sobereva wrote:

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

Thanks Sir

Multiwfn forum

#1 2021-02-06 19:23:51

Gibbs free energy of single atom in ORCA

#2 2021-02-06 22:29:18

Re: Gibbs free energy of single atom in ORCA

#3 2021-02-07 06:04:44

Re: Gibbs free energy of single atom in ORCA

#4 2021-02-07 06:08:21

Re: Gibbs free energy of single atom in ORCA

#5 2021-02-07 12:48:56

Re: Gibbs free energy of single atom in ORCA

#6 2021-02-07 13:36:54

Re: Gibbs free energy of single atom in ORCA

#7 2021-02-07 15:35:00

Re: Gibbs free energy of single atom in ORCA

#8 2021-02-08 01:48:13

Re: Gibbs free energy of single atom in ORCA

#9 2021-02-08 04:57:17

Re: Gibbs free energy of single atom in ORCA

#10 2021-02-08 06:51:20

Re: Gibbs free energy of single atom in ORCA

#11 2021-02-08 23:05:30

Re: Gibbs free energy of single atom in ORCA

#12 2021-02-09 23:15:48

Re: Gibbs free energy of single atom in ORCA

#13 2021-02-10 06:42:50

Re: Gibbs free energy of single atom in ORCA

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