#!/bin/sh # ================================================== # # Charge Recombination Calculation of Toluene and TCNE # tol + TCNE ==> tol+ + TCNE- # aimed at: # # 1) calculate site energies and couplings of # fde-derived neutral states (Diabat 1) and # charge-localized states (Diabat 2) # # 2) calculate the charge-transfer excitation energy # from a two-state model that includes the two # Diabatic states involved in the calculation # # ================================================== # # ================================================== # OBTAIN ISOLATED FRAGMENTS # ================================================== $ADFBIN/adf << eor Title Isolated Toluene EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS SYMMETRY NOSYM XC Model SAOP END Basis Type TZP Core none END ATOMS 1 C -1.07097000000000 -2.32168000000000 0.00000000000000 2 C -1.39599000000000 -1.69511000000000 1.20863700000000 3 C -1.39599000000000 -1.69511000000000 -1.20864000000000 4 H -0.57394000000000 -3.29447000000000 0.00000000000000 5 C -2.04242000000000 -0.45596000000000 1.20579700000000 6 H -1.14539000000000 -2.17411000000000 2.15797500000000 7 C -2.04242000000000 -0.45596000000000 -1.20580000000000 8 H -1.14539000000000 -2.17411000000000 -2.15798000000000 9 C -2.38186000000000 0.18220800000000 0.00000000000000 10 H -2.29006000000000 0.02569300000000 2.15529900000000 11 H -2.29006000000000 0.02569300000000 -2.15530000000000 12 C -3.12057000000000 1.49908200000000 0.00000000000000 13 H -2.88337000000000 2.09962700000000 0.89190300000000 14 H -2.88337000000000 2.09962700000000 -0.89190000000000 15 H -4.21273000000000 1.33541500000000 0.00000000000000 END END INPUT eor mv TAPE21 t21.iso.rho1 rm logfile $ADFBIN/adf << eor Title Isolated TCNE EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS SYMMETRY NOSYM XC Model SAOP END Basis Type TZP Core none END ATOMS 1 C 1.83245600000000 -0.14587000000000 0.00000000000000 2 C 1.20994900000000 1.07690800000000 0.00000000000000 3 C 2.18809800000000 -0.80630000000000 -1.21971000000000 4 C 2.18809800000000 -0.80630000000000 1.21971000000000 5 C 0.88208300000000 1.75218800000000 -1.21935000000000 6 C 0.88208300000000 1.75218800000000 1.21934500000000 7 N 2.50290100000000 -1.35237000000000 -2.19775000000000 8 N 2.50290100000000 -1.35237000000000 2.19774900000000 9 N 0.61754300000000 2.32819700000000 -2.19523000000000 10 N 0.61754300000000 2.32819700000000 2.19522600000000 END END INPUT eor mv TAPE21 t21.iso.rho2 rm logfile # ============================================================== # FIRST FDE CALCULATION: STATE tol(neutral) and TCNE (neutral) # note: the freeze and thaw is done manually # as we have open-shell fragments # ============================================================== $ADFBIN/adf << eor Title tol(neutral), First freeze--and--thaw cycle EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS SYMMETRY NOSYM XC Model SAOP END CHARGE 0 0 UNRESTRICTED FRAGMENTS rho1 t21.iso.rho1 rho2 t21.iso.rho2 type=fde 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 ALLOW PARTIALSUPERFRAGS FDE PW91k XCNADD PW91 END END INPUT eor mv TAPE21 t21.emb.rho1 rm logfile $ADFBIN/adf << eor Title TCNE(neutral), First freeze--and--thaw cycle EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS UNITS length angstrom angle degree END SYMMETRY NOSYM XC Model SAOP END CHARGE 0 0 UNRESTRICTED FRAGMENTS rho1 t21.emb.rho1 subfrag=active type=fde 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 ALLOW PARTIALSUPERFRAGS FDE PW91k XCNADD PW91 END END INPUT eor mv TAPE21 t21.emb.rho2 rm logfile it=1 while [ $it -le 2 ]; do $ADFBIN/adf << eor Title tol(neutral), Relaxation cycles EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS SYMMETRY NOSYM XC Model SAOP END CHARGE 0 0 UNRESTRICTED FRAGMENTS rho1 t21.iso.rho1 rho2 t21.emb.rho2 subfrag=active type=fde END RESTART t21.emb.rho1 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 ALLOW PARTIALSUPERFRAGS FDE PW91k XCNADD PW91 END END INPUT eor mv TAPE21 t21.emb.rho1 rm logfile $ADFBIN/adf << eor Title TCNE(neutral), Relaxation cycles EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS SYMMETRY NOSYM XC Model SAOP END CHARGE 0 0 UNRESTRICTED FRAGMENTS rho1 t21.emb.rho1 subfrag=active type=fde rho2 t21.iso.rho2 END RESTART t21.emb.rho2 ATOMS 1 C -1.07097000000000 -2.32168000000000 0.00000000000000 f=rho1 2 C -1.39599000000000 -1.69511000000000 1.20863700000000 f=rho1 3 C -1.39599000000000 -1.69511000000000 -1.20864000000000 f=rho1 4 H -0.57394000000000 -3.29447000000000 0.00000000000000 f=rho1 5 C -2.04242000000000 -0.45596000000000 1.20579700000000 f=rho1 6 H -1.14539000000000 -2.17411000000000 2.15797500000000 f=rho1 7 C -2.04242000000000 -0.45596000000000 -1.20580000000000 f=rho1 8 H -1.14539000000000 -2.17411000000000 -2.15798000000000 f=rho1 9 C -2.38186000000000 0.18220800000000 0.00000000000000 f=rho1 10 H -2.29006000000000 0.02569300000000 2.15529900000000 f=rho1 11 H -2.29006000000000 0.02569300000000 -2.15530000000000 f=rho1 12 C -3.12057000000000 1.49908200000000 0.00000000000000 f=rho1 13 H -2.88337000000000 2.09962700000000 0.89190300000000 f=rho1 14 H -2.88337000000000 2.09962700000000 -0.89190000000000 f=rho1 15 H -4.21273000000000 1.33541500000000 0.00000000000000 f=rho1 16 C 1.83245600000000 -0.14587000000000 0.00000000000000 f=rho2 17 C 1.20994900000000 1.07690800000000 0.00000000000000 f=rho2 18 C 2.18809800000000 -0.80630000000000 -1.21971000000000 f=rho2 19 C 2.18809800000000 -0.80630000000000 1.21971000000000 f=rho2 20 C 0.88208300000000 1.75218800000000 -1.21935000000000 f=rho2 21 C 0.88208300000000 1.75218800000000 1.21934500000000 f=rho2 22 N 2.50290100000000 -1.35237000000000 -2.19775000000000 f=rho2 23 N 2.50290100000000 -1.35237000000000 2.19774900000000 f=rho2 24 N 0.61754300000000 2.32819700000000 -2.19523000000000 f=rho2 25 N 0.61754300000000 2.32819700000000 2.19522600000000 f=rho2 END ALLOW PARTIALSUPERFRAGS FDE PW91k XCNADD PW91 END END INPUT eor mv TAPE21 t21.emb.rho2 rm logfile it=$(($it+1)) done mv t21.emb.rho1 fragA1.t21 mv t21.emb.rho2 fragA2.t21 # ================================================== # SECOND FDE CALCULATION: STATE tol+ TCNE- # note: the freeze and thaw is done manually # as we have open-shell fragments # ================================================== $ADFBIN/adf << eor Title tol+, First freeze--and--thaw cycle EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS SYMMETRY NOSYM XC Model SAOP END CHARGE 1 1 UNRESTRICTED FRAGMENTS rho1 t21.iso.rho1 rho2 t21.iso.rho2 type=fde 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 ALLOW PARTIALSUPERFRAGS FDE PW91k XCNADD PW91 END END INPUT eor mv TAPE21 t21.emb.rho1 rm logfile $ADFBIN/adf << eor Title TCNE-, First freeze--and--thaw cycle EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS SYMMETRY NOSYM XC Model SAOP END CHARGE -1 -1 UNRESTRICTED FRAGMENTS rho1 t21.emb.rho1 subfrag=active type=fde 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 ALLOW PARTIALSUPERFRAGS FDE PW91k XCNADD PW91 END END INPUT eor mv TAPE21 t21.emb.rho2 rm logfile it=1 while [ $it -le 2 ]; do $ADFBIN/adf << eor Title tol+, Relaxation cycles EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS SYMMETRY NOSYM XC Model SAOP END CHARGE 1 1 UNRESTRICTED FRAGMENTS rho1 t21.iso.rho1 rho2 t21.emb.rho2 subfrag=active type=fde END RESTART t21.emb.rho1 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 ALLOW PARTIALSUPERFRAGS FDE PW91k XCNADD PW91 END END INPUT eor mv TAPE21 t21.emb.rho1 rm logfile $ADFBIN/adf << eor Title TCNE-, Relaxation cycles EPRINT SFO NOEIG NOOVL NOORBPOP END NOPRINT BAS FUNCTIONS SYMMETRY NOSYM XC Model SAOP END CHARGE -1 -1 UNRESTRICTED FRAGMENTS rho1 t21.emb.rho1 subfrag=active type=fde rho2 t21.iso.rho2 END RESTART t21.emb.rho2 ATOMS 1 C -1.07097000000000 -2.32168000000000 0.00000000000000 f=rho1 2 C -1.39599000000000 -1.69511000000000 1.20863700000000 f=rho1 3 C -1.39599000000000 -1.69511000000000 -1.20864000000000 f=rho1 4 H -0.57394000000000 -3.29447000000000 0.00000000000000 f=rho1 5 C -2.04242000000000 -0.45596000000000 1.20579700000000 f=rho1 6 H -1.14539000000000 -2.17411000000000 2.15797500000000 f=rho1 7 C -2.04242000000000 -0.45596000000000 -1.20580000000000 f=rho1 8 H -1.14539000000000 -2.17411000000000 -2.15798000000000 f=rho1 9 C -2.38186000000000 0.18220800000000 0.00000000000000 f=rho1 10 H -2.29006000000000 0.02569300000000 2.15529900000000 f=rho1 11 H -2.29006000000000 0.02569300000000 -2.15530000000000 f=rho1 12 C -3.12057000000000 1.49908200000000 0.00000000000000 f=rho1 13 H -2.88337000000000 2.09962700000000 0.89190300000000 f=rho1 14 H -2.88337000000000 2.09962700000000 -0.89190000000000 f=rho1 15 H -4.21273000000000 1.33541500000000 0.00000000000000 f=rho1 16 C 1.83245600000000 -0.14587000000000 0.00000000000000 f=rho2 17 C 1.20994900000000 1.07690800000000 0.00000000000000 f=rho2 18 C 2.18809800000000 -0.80630000000000 -1.21971000000000 f=rho2 19 C 2.18809800000000 -0.80630000000000 1.21971000000000 f=rho2 20 C 0.88208300000000 1.75218800000000 -1.21935000000000 f=rho2 21 C 0.88208300000000 1.75218800000000 1.21934500000000 f=rho2 22 N 2.50290100000000 -1.35237000000000 -2.19775000000000 f=rho2 23 N 2.50290100000000 -1.35237000000000 2.19774900000000 f=rho2 24 N 0.61754300000000 2.32819700000000 -2.19523000000000 f=rho2 25 N 0.61754300000000 2.32819700000000 2.19522600000000 f=rho2 END ALLOW PARTIALSUPERFRAGS FDE PW91k XCNADD PW91 END END INPUT eor mv TAPE21 t21.emb.rho2 rm logfile it=$(($it+1)) done mv t21.emb.rho1 fragB1.t21 mv t21.emb.rho2 fragB2.t21 # ====================================== # Charge Separation calculation is next # # 1) note the ELECTRONTRANSFER block keyword # 2) the program must be execute in # serial mode (parallel mode not # supported) # 3) hybrids not supported # ====================================== $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