ohpi... at gmail.com
Wed Dec 7 05:54:42 CET 2011
My goal is to get the atomization energy(with pseudo-
But it is very different for the energy of atom.
Is it the true atom total energy in the output file with atomic
I can not get the same energy for atom only calculation.
eg: -54a.u. for Oxygen . About -16a.u. for Oxygen in
And Guess for atomic kind: O is about -15 a.u.?
Dose pseudo-potential for atoms work ?
How to get the atomization energy ? (use guess for atomic
Best regards Peter
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