help me to identify coulomb energy in out put file
satyanaray... at gmail.com
Wed Feb 27 17:40:31 CET 2013
I am performing geometry optimization calculations of periodic
crystal structures. In these calculations, I wanted to know only total
electrostatic energy contribution in each SCF total energy. I found some
energies in output file in each SCF cycle like
Overlap energy of the core charge distribution:
Self energy of the core charge distribution:
Core Hamiltonian energy:
In between these energies, which energy should I consider as a coulomb
Thanks in advance..
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