Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 157

The "ORCA_CP.sh" script was prepared for a trimer complex

Dear Tian,

Taken the so nice "ORCA_CP.sh" script into account and a simple analysis on what this script does, I did edit it so that it becomes able to extract corresponding values for a given trimer complex including three monomers. This script is respectfully given as below. If possible, please confirm its content is completely correct so that I can use it for my purposes. Please be aware that this script extracts results only in atomic units and kcal/mol.

#This script is used to print binding energy for all output files
#Corresponding to the task created by Multiwfn (http://sobereva.com/542)
#!/bin/bash
for inf in *.out
do
echo File: $inf
grep "FINAL SINGLE POINT ENERGY" $inf |cut -c 29-45|tr "\n" " " > tmp.txt
read Etot E1 E2 E3 E4 E5 E6< tmp.txt
echo " E(ABC) = $Etot Hartree"
echo " E(A)_ABC = $E1    E(A) = $E4 Hartree"
echo " E(B)_ABC = $E2    E(B) = $E5 Hartree"
echo " E(C)_ABC = $E3    E(C) = $E6 Hartree"
echo " Raw interaction energy:"
echo "$Etot-($E4)-($E5)-($E6)" |bc | awk '{printf "%10.7f Hartree\n", $0}'
echo "627.51*($Etot-($E4)-($E5)-($E6))" |bc | awk '{printf "%10.3f kcal/mol\n", $0}'
echo " BSSE corrected interaction energy:"
echo "$Etot-($E1)-($E2)-($E3)" |bc | awk '{printf "%10.7f Hartree\n", $0}'
echo "627.51*($Etot-($E1)-($E2)-($E3))" |bc | awk '{printf "%10.3f kcal/mol\n", $0}'
echo " BSSE correction energy:"
echo "($E4)-($E1)+($E5)-($E2)+($E6)-($E3)" |bc | awk '{printf "%10.7f Hartree\n", $0}'
echo "627.51*(($E4)-($E1)+($E5)-($E2)+($E6)-($E3))" |bc | awk '{printf "%10.3f kcal/mol\n", $0}'
echo " BSSE corrected complex energy:"
echo "$Etot+($E4)-($E1)+($E5)-($E2)+($E6)-($E3)" |bc | awk '{printf "%10.7f Hartree\n", $0}'
echo
rm -r tmp.txt
done

This script was checked for a ternary complex using Orca as well as G16 and corresponding results were highly close to each other; that is:
with G16: raw_interaction energy, corrected_interaction energy, and BSSE was calculated to be -24.74, -23.48, and 1.25 kcal/mol, respectively, while using Orca and executing this script, these values were computed to be -24.56, -23.30, and 1.26 kcal/mol. In consequence, if you also agree, the above script seems to work quite fine.

In advance, too many thanks for your kind attention and your highly valuable time.

Sincerely yours,
Saeed

Last edited by saeed_E (2023-04-17 02:24:02)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,632

Website

Re: The "ORCA_CP.sh" script was prepared for a trimer complex

Dear Saeed,

I am too busy to check and test the script. As long as the result of the script is identical to counterpoise=3 task of Gaussian, the script must be correct. I suggest performing the comparison at HF/def2-SVP level, and use "tightSCF" in ORCA. In this case, it is expected that the results of the two codes are exactly the same.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 157

Re: The "ORCA_CP.sh" script was prepared for a trimer complex

Dear Tian,

Many many thanks for your highly kind attention and very valuable recommendation. Please, also, accept my highest apology for taking your valuable time while I well know you are extremely busy, my nice friend.

Please be aware that, taking your nice suggestion, I did perform two calculations using G16 and Orca 5.0.3 employing the method you introduced (HF/def2-SVP tight SCF) and both results are exactly the same making me completely relieved the prepared script works without any problem.

Yours sincerely,
Saeed