Dear NWChem developers and users,
I am doinc calculation for fraction occupation number for C. If " fon partial 3 electrons 2.0 filled 2" then i should get the exact ground state energy of C atom which is 37.845. But i don't. What is the problem? Please, someone, tell me.
echo
title "carbon atom"
start carbon_fon
geometry units angstrom nocenter
symmetry c1
C 0.0 0.0 0.0
end
basis
* library 6-31G
end
dft
direct
grid xfine
convergence energy 1d-8
xc pbe0
fon partial 3 electrons 2.0 filled 2
end
task dft energy
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