Hi,
I'm getting a negative Reactants/Products overlap (S(RP)) when using the ET module, is something wrong? I thought the value by definition should be bewteen 0 and 1.
Thanks in advance for any insight
MO vectors for reactants: R.mos
MO vectors for products : P.mos
Electronic energy of reactants H(RR) -30696.8251621957
Electronic energy of products H(PP) -30696.7127244666
Reactants/Products overlap S(RP) : -4.74D-01
Reactants/Products interaction energy:
-------------------------------------
One-electron contribution H1(RP) 26035.5558979715
Beginning calculation of 2e contribution
Two-electron integral screening (tol2e) : 4.74D-08
Two-electron contribution H2(RP) -11476.5145339034
Total interaction energy H(RP) 14559.0413640681
Electron Transfer Coupling Energy |V(RP)| 0.0851283100
18683.502 cm-1
2.316460 eV
53.419 kcal/mol
|