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saeed_E

Member

Registered: 2019-12-21

Posts: 330

Using Shermo to automatically compute reaction functions

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,114

Website

Re: Using Shermo to automatically compute reaction functions

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)

saeed_E

Member

Registered: 2019-12-21

Posts: 330

Re: Using Shermo to automatically compute reaction functions

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