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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? Thanks!

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

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