Top Page > Browsing
How to find interaction energy in result with using DFT-D3 method
Date: 2022/10/19 14:52
Name: Adantion

Dear sir:
I'm learning 51.2 DFT-D3 method in the OpenMX 3.9 tutorial, but I have some questions about one image in page 221.This image reflects the relationship between Distace between benzene molecules and interaction energy. The abscissa is the distance and the ordinate is the interaction energy. However,as to the nteraction energy, I can't find this in the #.out file.
So, I don't konw how to get interaction energy. Can you tell me how to find this energy?

Page: [1]

Re: How to find interaction energy in result with using DFT-D3 method ( No.1 )
Date: 2022/10/20 14:57
Name: T. Ozaki


The interation energy is defined as
the total energy of the dimer - 2 times that of the monomer.

As explained in the manual, all the input files for the calculations can
be found in a directory 'work/DFT-D3/', and they are

Dimer-Ben-10.0.dat Dimer-Ben-3.88.dat Dimer-Ben-4.5.dat Mono-Ben-1.dat
Dimer-Ben-3.3.dat Dimer-Ben-3.89.dat Dimer-Ben-5.0.dat Mono-Ben-2.dat
Dimer-Ben-3.4.dat Dimer-Ben-3.8.dat Dimer-Ben-6.0.dat Mono-Ben.dat
Dimer-Ben-3.6.dat Dimer-Ben-3.9.dat Dimer-Ben-7.0.dat
Dimer-Ben-3.86.dat Dimer-Ben-4.0.dat Dimer-Ben-8.0.dat
Dimer-Ben-3.87.dat Dimer-Ben-4.2.dat Dimer-Ben-9.0.dat

So, by performing all the calculations and extracting the total eneries from the out files.
You can plot such a figure.



Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie