In summary, to calculate the site energy corresponding to a monomer using Gaussview 6, you first need to create the molecular structure of the monomer in the software. Next, perform a geometry optimization to find the most stable configuration. After optimization, run a single-point energy calculation to obtain the total energy of the monomer. Finally, to find the site energy, subtract the energy of the monomer from that of the corresponding dimer or complex, ensuring that all calculations are performed under the same computational conditions.
#1
Abdelhamid_Hi
1
0
how to calculate the site energy corresponding to monomer with gaussview 6?