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