I'm wondering how the electronic coupling energy (V(RP)) is calculated in the ET module. I have looked at the JACS 1990, 112 4206-4214 article that is cited which states:
V(RP) = (1-S(RP)^2)^-1 * [ H(RP) - S(RP) * ( H(RR) + H(PP) ) / 2 ]
I have calculated the triplet exchange for a napthlene dimer using CDFT and get the following:
Electronic energy of reactants H(RR) -2141.0488936556
Electronic energy of products H(PP) -2141.0053307554
Reactants/Products overlap S(RP) : -1.11D-03
Reactants/Products interaction energy:
-------------------------------------
One-electron contribution H1(RP) 4.1843395986
Beginning calculation of 2e contribution
Two-electron integral screening (tol2e) : 1.11D-10
int_init: cando_txs set to always be F
Two-electron contribution H2(RP) -1.8070713687
Total interaction energy H(RP) 2.3772682299
Electron Transfer Coupling Energy |V(RP)| 0.0052412415
1150.319 cm-1
0.142622 eV
3.289 kcal/mol
However, when a calculate V(RP) using the above equation I get 0.00072814 not 0.0052412415. Why the difference? Are the H(RR) and H(PP) values not normalized or somthing?
|