this link provides an example of calculating DFT energy HF dimer.
http://nwchemgit.github.io/index.php/Top-level#TASK_Directive_for_BSSE_calculations
as:
title dimer
start dimer
geometry units angstrom
symmetry c1
F 1.47189 2.47463 -0.00000
H 1.47206 3.29987 0.00000
F 1.46367 -0.45168 0.00000
H 1.45804 0.37497 -0.00000
end
basis "ao basis"
F library 6-31G
H library 6-31G
bqF library F 6-31G
bqH library H 6-31G
end
dft; xc slater 1.0 vwn_5 1.0; direct; end
bsse
mon first 1 2
mon second 3 4
end
task dft energy
But this results in an output like :
BSSE error = 0.002710838142
Supermolecular energy = -199.468197200704
Corrected energy = -199.465486362562
Now,
1. is the Corrected-energy represented here in Hartee unit.?
2. If it is in Hartee, then how can a hydrogen bond be of ~199Hartee .?
3. else, I am missing something ..!
please comment.
thank you.
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