Example: Charge Recombination Calculation of Toluene and TCNE

Download ChargeSeparation_Toluene_TCNE.run

Expert Option

The charge recombination calculation of Toluene and TCNE

Toluene + TCNE → Toluene+ TCNE-

is aimed at

  • calculate site energies and couplings of FDE-derived neutral states (Diabat 1) and charge-localized states (Diabat 2)
  • calculate the charge-transfer excitation energy from a two-state model that includes the two Diabatic states involved in the calculation

First the isolated neutral fragments are obtained. Symmetry NOSYM is used. Resulting files: t21.iso.rho1 and t21.iso.rho2. Next in the first FDE calculations: state Toluene (neutral) and TCNE (neutral), resulting files: fragA1.t21 and fragA2.t21. The freeze and thaw cycles are done manually since open-shell fragments were used. Next in the second FDE calculations: state Toluene+ and TCNE-, resulting files fragB1.t21 and fragB2.t21. Again freeze and thaw cycles are done manually since open-shell fragments were used.

In the final charge separation calculation the ELECTRONTRANSFER block keyword The program must be executed in serial mode.

$ADFBIN/adf -n 1 << eor
Title ChargeSeparation Calculation
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
NOPRINT BAS FUNCTIONS
SYMMETRY NOSYM
XC
  GGA PW91
END
SCF
  iterations 0
END
CHARGE  0 0
UNRESTRICTED
FRAGMENTS
  rho1 t21.iso.rho1
  rho2 t21.iso.rho2
END
ATOMS
     1 C        -1.07097000000000     -2.32168000000000      0.00000000000000    f=rho1
     2 C        -1.39599000000000     -1.69511000000000      1.20863700000000    f=rho1
     3 C        -1.39599000000000     -1.69511000000000     -1.20864000000000    f=rho1
     4 H        -0.57394000000000     -3.29447000000000      0.00000000000000    f=rho1
     5 C        -2.04242000000000     -0.45596000000000      1.20579700000000    f=rho1
     6 H        -1.14539000000000     -2.17411000000000      2.15797500000000    f=rho1
     7 C        -2.04242000000000     -0.45596000000000     -1.20580000000000    f=rho1
     8 H        -1.14539000000000     -2.17411000000000     -2.15798000000000    f=rho1
     9 C        -2.38186000000000      0.18220800000000      0.00000000000000    f=rho1
    10 H        -2.29006000000000      0.02569300000000      2.15529900000000    f=rho1
    11 H        -2.29006000000000      0.02569300000000     -2.15530000000000    f=rho1
    12 C        -3.12057000000000      1.49908200000000      0.00000000000000    f=rho1
    13 H        -2.88337000000000      2.09962700000000      0.89190300000000    f=rho1
    14 H        -2.88337000000000      2.09962700000000     -0.89190000000000    f=rho1
    15 H        -4.21273000000000      1.33541500000000      0.00000000000000    f=rho1
    16 C         1.83245600000000     -0.14587000000000      0.00000000000000    f=rho2
    17 C         1.20994900000000      1.07690800000000      0.00000000000000    f=rho2
    18 C         2.18809800000000     -0.80630000000000     -1.21971000000000    f=rho2
    19 C         2.18809800000000     -0.80630000000000      1.21971000000000    f=rho2
    20 C         0.88208300000000      1.75218800000000     -1.21935000000000    f=rho2
    21 C         0.88208300000000      1.75218800000000      1.21934500000000    f=rho2
    22 N         2.50290100000000     -1.35237000000000     -2.19775000000000    f=rho2
    23 N         2.50290100000000     -1.35237000000000      2.19774900000000    f=rho2
    24 N         0.61754300000000      2.32819700000000     -2.19523000000000    f=rho2
    25 N         0.61754300000000      2.32819700000000      2.19522600000000    f=rho2
END
ELECTRONTRANSFER
 NUMFRAG 2
 Debug
END
END INPUT
eor