| 9:02:22 PM PDT - Wed, May 15th 2013 |
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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
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