Re: Using Shermo to automatically compute reaction functions

dummy@example.com (saeed_E) — Fri, 19 Sep 2025 09:35:16 +0000

OK and many thanks. Thus, Shermo is not able to automatically perform calculations and extract results as delta_values.
Sincerely,
Saeed

Re: Using Shermo to automatically compute reaction functions

dummy@example.com (sobereva) — Fri, 19 Sep 2025 09:23:20 +0000

There is no -r argument in Shermo, you used Shermo in a fully wrong way.
You should either manually use Shermo to calculate each file, or use script to automatically invoke Shermo to calculate each file in current folder (see "Skill: Using shell script to invoke Shermo to deal with a batch of files" section in manual)

Using Shermo to automatically compute reaction functions

dummy@example.com (saeed_E) — Thu, 18 Sep 2025 23:45:48 +0000

Dear Tian,
If possible, please let me ask a question about the "Shermo" ability to automatically compute the change in the thermochemical functions for a desirable reaction.
For instance, please assume a reaction as:

R1+2R2------->P

The geometry of the first reactant (R1), the second reactant (R2), and the only product (P) was fully optimized, followed by a frequency calculation using G16. Now, the R1.log, R2.log, and P.log output files are at hand.
I created a text file, namely "reaction.txt" with the following contents:

# Hydrogenation reaction: (s-trans)-CH2CHCHCH2 + 2H2 -> (trans)-C4H10
R1.log -1.0 # (s-trans)-CH2CHCHCH2 (reactant) with the stoichiometric coefficient of -1
R2.log -2.0 # H2 (reactant) with the stoichiometric coefficient of -2
P.log +1.0 # (trans)-C4H10 (product) with the stoichiometric coefficient of +1

Then, Shermo was ran as:
Shermo -r reaction.txt -T 298.15 -p 1 -unit kcal -o results.txt

The following error was displayed:

Shermo: A general code for calculating molecular thermochemistry properties
Version 2.6 Release date: 2024-Feb-11
Developer: Tian Lu (sobereva@sina.com)
Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com)
Official website: http://sobereva.com/soft/shermo

**** If this code is utilized in your work, PLEASE CITE following paper ****
Tian Lu, Qinxue Chen, Shermo: A general code for calculating molecular thermodynamic properties, Comput. Theor. Chem., 1200, 113249 (2021) DOI: 10.1016/j.comptc.2021.113249

Loading running parameters from settings.ini...
Command of invoking Shermo:
Shermo -r reaction.txt -T 298.15 -p 1 -unit kcal -o results.txt
Note: One or more running parameters are overridden by arguments
Error: Unable to recognize argument reaction.txt

Could you please let me know the source of this error and, how should be resolved?

Thanking you in advance.

Best regards,
Saeed

Multiwfn forum / Using Shermo to automatically compute reaction functions

Re: Using Shermo to automatically compute reaction functions

Re: Using Shermo to automatically compute reaction functions

Using Shermo to automatically compute reaction functions