DFT energy component under COSMO model
Clicked A Few Times
9:02:22 PM PDT - Wed, May 15th 2013
Hi,

I was checking each of the energy components of a DFT energy computed under the COSMO model. The sum of them (One Electron + Coulomb + XC + Nuclear Repulsion) does not equal to the total DFT energy printed. The molecule computed is HF (R=0.793765813 angstrom with BLYP/cc-pVDZ, dielec=12.47 iscren=1 minbem=2 maxbem=3). The energy difference is 0.017895589 a.u.. Could someone please educate me on this? Thanks!

Best

JT

Forum Vet
3:53:33 PM PDT - Mon, Jul 22nd 2013
JT,
The energy difference you are observing is coming from the contribution of the COSMO solvation model.
Unfortunately, this value is not printed in the output (but you can find it assigned to variable ecosmo in the routine
$NWCHEM_TOP/src/nwdft/scf_dft/dft_scf.F)

Cheers, Edo


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