help me to identify coulomb energy in out put file
satya
satyanaray... at gmail.com
Wed Feb 27 16:40:31 UTC 2013
Hi,
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:
0.00012835851567
Self energy of the core charge distribution:
-3365.59137017801322
Core Hamiltonian energy:
1007.19299947952993
Hartree energy:
995.31372291207026
Exchange-correlation energy:
-358.80564422532694
Total energy:
-1721.89016365322414
In between these energies, which energy should I consider as a coulomb
energy?.
Thanks in advance..
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