Hi, I'm trying to perform a BSSE calculation on [Sr.(H2O)2]2+. Using the all-electron TZVPall basis set for Sr, I get a reasonable result, bsse_out is:
ridft.out.su energy dimer 1 -3285.62034809000
ridft.out.su energy ghost 1 -3133.16303348200
ridft.out.su energy ghost 2 -152.92785031030
ridft.out.su energy monomer 1 -3133.16272862900
ridft.out.su energy monomer 2 -152.92627741670
Correction to the HF/DFT energy 0.00187774660
CP-Corrected HF/DFT energy -3285.61847034340
Where monomer 1 is Sr2+ and monomer 2 is (H2O)2. If, however, I perform exactly the same calculation using the def2-TZVP basis set and ECP for Sr, the CP correction is over 30 a.u.! bsse_out is:
ridft.out.su energy dimer 1 -183.14907197870
ridft.out.su energy ghost 1 -30.07244565551
ridft.out.su energy ghost 2 -183.14907197870
ridft.out.su energy monomer 1 -30.07244486593
ridft.out.su energy monomer 2 -152.92627741670
Correction to the HF/DFT energy 30.22279535158
CP-Corrected HF/DFT energy -152.92627662712
So, "energy ghost 2" is equal to the dimer energy, which is clearly wrong! Is this a bug?
Thanks,
Andy