Negative Reactants/Products overlap

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2:04:41 PM PDT - Fri, Aug 30th 2013

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