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Message-ID: <20060803104055.bj89qiwao0gs888k@webmail.whitman.edu>
Date: Thu,  3 Aug 2006 10:40:55 -0700
From: smithdm@whitman.edu
To: smigliore@unimo.it
Cc: nwchem <nwchem-users@emsl.pnl.gov>
Subject: Re: [NWCHEM] problem with ET calculation
References: <1154619678.44d2191e86ce5@webmail.unimore.it>
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Agostino,
Are your MO vectors from a DFT calculation?
~Dayle


Quoting smigliore@unimo.it:

> Dear all,
>
> I made an electron transfer calculation, obtaining the output reported below.
> The resultant |V(RP)| should be given, according to the user manual, by the
> expression
> |H(RP)-S(RP)*(H(RR)+H(PP))/2|/(1-S(RP)**2)
> This is indeed the case for the example reported in the manual, but 
> it is not at
> all the case for the results reported below. Moreover, according to the
> algorithm employed by NWChem, the problem is not ascribable to the fact that
> the system is not at the transition coordinate. Could you, please, 
> give me some
> insight on this problem?
>
> Thanking you and looking forward to any assistance,
> best regards
>
> Agostino
>
> Electron Transfer Calculation
>                           -----------------------------
>
> MO vectors for reactants: gcgchfi.movecs
> MO vectors for products : gcgchff.movecs
>
> Electronic energy of reactants     H(RR)   -6478.0000947821
> Electronic energy of products      H(PP)   -6478.0056017475
>
> Reactants/Products overlap S(RP) :  6.89D-02
>
> Reactants/Products interaction energy:
> -------------------------------------
> One-electron contribution         H1(RP)    -806.1178612254
>
> Beginning calculation of 2e contribution
> Two-electron integral screening (tol2e) : 6.89D-09
>
> Two-electron contribution         H2(RP)     360.0531190450
> Total interaction energy           H(RP)    -446.0647421804
>
> Electron Transfer Coupling Energy |V(RP)|      0.0042089025
>                                                     923.747 cm-1
>                                                    0.114530 eV
>                                                       2.641 kcal/mol
>
>
>
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