Example: Charge Recombination Calculation of Toluene and TCNE

Download ChargeSeparation_Toluene_TCNE.run

#!/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

# 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.

#  NOTE: For production-quality results use a larger basis set 


# ==================================================
#           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 DZ
 Core none
 CreateOutput 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
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 DZ
 Core none
 CreateOutput 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
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
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
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


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 
    File t21.emb.rho1
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
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 
    File t21.emb.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
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
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
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 
    File t21.emb.rho1
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
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 
    File t21.emb.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
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
eor