G98: Oniom energies
Dear ccl'ers,
I'm doing some calculations using the oniom method as implemented in g98.
My system is a 30-atoms organic molecule surrounded by almost hundred
solvent molecules. I'm using dft/mm (svwn:uff) for higher and lower layers,
respectively.
The first calculation seems to be a mm one giving an energy which I call
E_3.
Then, the program jumps into the dft job achieving self consistency with
an energy E_scf.
As a third step, it enters into another job having less electrons than
the higher layer, organic molecule, giving an energy E_1.
Finally, the program enters link 102 and prints the following
ONIOM: calculating energy.
E123= E_1 E_scf E_3 (three real numbers)
ONIOM: extrapolated energy = (a fourth real number calculated
as, I guess, E_scf - E_1 + E_3)
Now my questions:
i) Is the "oniom extrapolated energy" the valid energy in an oniom
job?
ii) What does E_1 mean?
Thanks in advance. I summarize to the list.
Regards,
Reinaldo