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
# ==================================================
AMS_JOBNAME=Iso1 $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000
C -1.39599000000000 -1.69511000000000 1.20863700000000
C -1.39599000000000 -1.69511000000000 -1.20864000000000
H -0.57394000000000 -3.29447000000000 0.00000000000000
C -2.04242000000000 -0.45596000000000 1.20579700000000
H -1.14539000000000 -2.17411000000000 2.15797500000000
C -2.04242000000000 -0.45596000000000 -1.20580000000000
H -1.14539000000000 -2.17411000000000 -2.15798000000000
C -2.38186000000000 0.18220800000000 0.00000000000000
H -2.29006000000000 0.02569300000000 2.15529900000000
H -2.29006000000000 0.02569300000000 -2.15530000000000
C -3.12057000000000 1.49908200000000 0.00000000000000
H -2.88337000000000 2.09962700000000 0.89190300000000
H -2.88337000000000 2.09962700000000 -0.89190000000000
H -4.21273000000000 1.33541500000000 0.00000000000000
end
end
Task SinglePoint
Engine ADF
eprint
sfo NOEIG NOOVL NOORBPOP
end
basis
core none
type DZ
end
noprint BAS FUNCTIONS
symmetry NOSYM
title Isolated Toluene
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Iso1.results/adf.rkf t21.iso.rho1
AMS_JOBNAME=Iso2 $AMSBIN/ams <<eor
System
atoms
C 1.83245600000000 -0.14587000000000 0.00000000000000
C 1.20994900000000 1.07690800000000 0.00000000000000
C 2.18809800000000 -0.80630000000000 -1.21971000000000
C 2.18809800000000 -0.80630000000000 1.21971000000000
C 0.88208300000000 1.75218800000000 -1.21935000000000
C 0.88208300000000 1.75218800000000 1.21934500000000
N 2.50290100000000 -1.35237000000000 -2.19775000000000
N 2.50290100000000 -1.35237000000000 2.19774900000000
N 0.61754300000000 2.32819700000000 -2.19523000000000
N 0.61754300000000 2.32819700000000 2.19522600000000
end
end
Task SinglePoint
Engine ADF
eprint
sfo NOEIG NOOVL NOORBPOP
end
basis
core none
type DZ
end
noprint BAS FUNCTIONS
symmetry NOSYM
title Isolated TCNE
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Iso2.results/adf.rkf t21.iso.rho2
# ==============================================================
# FIRST FDE CALCULATION: STATE tol(neutral) and TCNE (neutral)
# note: the freeze and thaw is done manually
# as we have open-shell fragments
# ==============================================================
AMS_JOBNAME=Emb1 $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 1.20863700000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 -1.20864000000000 adf.f=rho1
H -0.57394000000000 -3.29447000000000 0.00000000000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 1.20579700000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 2.15797500000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 -1.20580000000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 -2.15798000000000 adf.f=rho1
C -2.38186000000000 0.18220800000000 0.00000000000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 2.15529900000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 -2.15530000000000 adf.f=rho1
C -3.12057000000000 1.49908200000000 0.00000000000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 0.89190300000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 -0.89190000000000 adf.f=rho1
H -4.21273000000000 1.33541500000000 0.00000000000000 adf.f=rho1
C 1.83245600000000 -0.14587000000000 0.00000000000000 adf.f=rho2
C 1.20994900000000 1.07690800000000 0.00000000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 -1.21971000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 1.21971000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 -1.21935000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 1.21934500000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 -2.19775000000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 2.19774900000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 -2.19523000000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 2.19522600000000 adf.f=rho2
end
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
xcnadd PW91
end
fragments
rho1 t21.iso.rho1
rho2 t21.iso.rho2 type=fde
end
noprint BAS FUNCTIONS
spinpolarization 0
symmetry NOSYM
title tol(neutral), First freeze--and--thaw cycle
unrestricted
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Emb1.results/adf.rkf t21.emb.rho1
AMS_JOBNAME=Emb2 $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 1.20863700000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 -1.20864000000000 adf.f=rho1
H -0.57394000000000 -3.29447000000000 0.00000000000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 1.20579700000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 2.15797500000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 -1.20580000000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 -2.15798000000000 adf.f=rho1
C -2.38186000000000 0.18220800000000 0.00000000000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 2.15529900000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 -2.15530000000000 adf.f=rho1
C -3.12057000000000 1.49908200000000 0.00000000000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 0.89190300000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 -0.89190000000000 adf.f=rho1
H -4.21273000000000 1.33541500000000 0.00000000000000 adf.f=rho1
C 1.83245600000000 -0.14587000000000 0.00000000000000 adf.f=rho2
C 1.20994900000000 1.07690800000000 0.00000000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 -1.21971000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 1.21971000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 -1.21935000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 1.21934500000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 -2.19775000000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 2.19774900000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 -2.19523000000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 2.19522600000000 adf.f=rho2
end
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
xcnadd PW91
end
fragments
rho1 t21.emb.rho1 subfrag=active type=fde
rho2 t21.iso.rho2
end
noprint BAS FUNCTIONS
spinpolarization 0
symmetry NOSYM
title TCNE(neutral), First freeze--and--thaw cycle
unrestricted
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Emb2.results/adf.rkf t21.emb.rho2
it=1
while [ $it -le 2 ]; do
AMS_JOBNAME=Emb1.$it $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 1.20863700000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 -1.20864000000000 adf.f=rho1
H -0.57394000000000 -3.29447000000000 0.00000000000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 1.20579700000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 2.15797500000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 -1.20580000000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 -2.15798000000000 adf.f=rho1
C -2.38186000000000 0.18220800000000 0.00000000000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 2.15529900000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 -2.15530000000000 adf.f=rho1
C -3.12057000000000 1.49908200000000 0.00000000000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 0.89190300000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 -0.89190000000000 adf.f=rho1
H -4.21273000000000 1.33541500000000 0.00000000000000 adf.f=rho1
C 1.83245600000000 -0.14587000000000 0.00000000000000 adf.f=rho2
C 1.20994900000000 1.07690800000000 0.00000000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 -1.21971000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 1.21971000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 -1.21935000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 1.21934500000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 -2.19775000000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 2.19774900000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 -2.19523000000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 2.19522600000000 adf.f=rho2
end
end
Task SinglePoint
EngineRestart t21.emb.rho1
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
xcnadd PW91
end
fragments
rho1 t21.iso.rho1
rho2 t21.emb.rho2 subfrag=active type=fde
end
noprint BAS FUNCTIONS
spinpolarization 0
symmetry NOSYM
title tol(neutral), Relaxation cycles
unrestricted
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Emb1.$it.results/adf.rkf t21.emb.rho1
AMS_JOBNAME=Emb2.$it $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 1.20863700000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 -1.20864000000000 adf.f=rho1
H -0.57394000000000 -3.29447000000000 0.00000000000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 1.20579700000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 2.15797500000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 -1.20580000000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 -2.15798000000000 adf.f=rho1
C -2.38186000000000 0.18220800000000 0.00000000000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 2.15529900000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 -2.15530000000000 adf.f=rho1
C -3.12057000000000 1.49908200000000 0.00000000000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 0.89190300000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 -0.89190000000000 adf.f=rho1
H -4.21273000000000 1.33541500000000 0.00000000000000 adf.f=rho1
C 1.83245600000000 -0.14587000000000 0.00000000000000 adf.f=rho2
C 1.20994900000000 1.07690800000000 0.00000000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 -1.21971000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 1.21971000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 -1.21935000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 1.21934500000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 -2.19775000000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 2.19774900000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 -2.19523000000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 2.19522600000000 adf.f=rho2
end
end
Task SinglePoint
EngineRestart t21.emb.rho2
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
xcnadd PW91
end
fragments
rho1 t21.emb.rho1 subfrag=active type=fde
rho2 t21.iso.rho2
end
noprint BAS FUNCTIONS
spinpolarization 0
symmetry NOSYM
title TCNE(neutral), Relaxation cycles
unrestricted
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Emb2.$it.results/adf.rkf t21.emb.rho2
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
# ==================================================
AMS_JOBNAME=Emb1p $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 1.20863700000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 -1.20864000000000 adf.f=rho1
H -0.57394000000000 -3.29447000000000 0.00000000000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 1.20579700000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 2.15797500000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 -1.20580000000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 -2.15798000000000 adf.f=rho1
C -2.38186000000000 0.18220800000000 0.00000000000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 2.15529900000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 -2.15530000000000 adf.f=rho1
C -3.12057000000000 1.49908200000000 0.00000000000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 0.89190300000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 -0.89190000000000 adf.f=rho1
H -4.21273000000000 1.33541500000000 0.00000000000000 adf.f=rho1
C 1.83245600000000 -0.14587000000000 0.00000000000000 adf.f=rho2
C 1.20994900000000 1.07690800000000 0.00000000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 -1.21971000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 1.21971000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 -1.21935000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 1.21934500000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 -2.19775000000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 2.19774900000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 -2.19523000000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 2.19522600000000 adf.f=rho2
end
charge 1
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
xcnadd PW91
end
fragments
rho1 t21.iso.rho1
rho2 t21.iso.rho2 type=fde
end
noprint BAS FUNCTIONS
spinpolarization 1
symmetry NOSYM
title tol+, First freeze--and--thaw cycle
unrestricted
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Emb1p.results/adf.rkf t21.emb.rho1
AMS_JOBNAME=Emb2p $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 1.20863700000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 -1.20864000000000 adf.f=rho1
H -0.57394000000000 -3.29447000000000 0.00000000000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 1.20579700000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 2.15797500000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 -1.20580000000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 -2.15798000000000 adf.f=rho1
C -2.38186000000000 0.18220800000000 0.00000000000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 2.15529900000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 -2.15530000000000 adf.f=rho1
C -3.12057000000000 1.49908200000000 0.00000000000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 0.89190300000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 -0.89190000000000 adf.f=rho1
H -4.21273000000000 1.33541500000000 0.00000000000000 adf.f=rho1
C 1.83245600000000 -0.14587000000000 0.00000000000000 adf.f=rho2
C 1.20994900000000 1.07690800000000 0.00000000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 -1.21971000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 1.21971000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 -1.21935000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 1.21934500000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 -2.19775000000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 2.19774900000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 -2.19523000000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 2.19522600000000 adf.f=rho2
end
charge -1
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
xcnadd PW91
end
fragments
rho1 t21.emb.rho1 subfrag=active type=fde
rho2 t21.iso.rho2
end
noprint BAS FUNCTIONS
spinpolarization -1
symmetry NOSYM
title TCNE-, First freeze--and--thaw cycle
unrestricted
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Emb2p.results/adf.rkf t21.emb.rho2
it=1
while [ $it -le 2 ]; do
AMS_JOBNAME=Emb1p.$it $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 1.20863700000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 -1.20864000000000 adf.f=rho1
H -0.57394000000000 -3.29447000000000 0.00000000000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 1.20579700000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 2.15797500000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 -1.20580000000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 -2.15798000000000 adf.f=rho1
C -2.38186000000000 0.18220800000000 0.00000000000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 2.15529900000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 -2.15530000000000 adf.f=rho1
C -3.12057000000000 1.49908200000000 0.00000000000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 0.89190300000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 -0.89190000000000 adf.f=rho1
H -4.21273000000000 1.33541500000000 0.00000000000000 adf.f=rho1
C 1.83245600000000 -0.14587000000000 0.00000000000000 adf.f=rho2
C 1.20994900000000 1.07690800000000 0.00000000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 -1.21971000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 1.21971000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 -1.21935000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 1.21934500000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 -2.19775000000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 2.19774900000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 -2.19523000000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 2.19522600000000 adf.f=rho2
end
charge 1
end
Task SinglePoint
EngineRestart t21.emb.rho1
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
xcnadd PW91
end
fragments
rho1 t21.iso.rho1
rho2 t21.emb.rho2 subfrag=active type=fde
end
noprint BAS FUNCTIONS
spinpolarization 1
symmetry NOSYM
title tol+, Relaxation cycles
unrestricted
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Emb1p.$it.results/adf.rkf t21.emb.rho1
AMS_JOBNAME=Emb2p.$it $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 1.20863700000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 -1.20864000000000 adf.f=rho1
H -0.57394000000000 -3.29447000000000 0.00000000000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 1.20579700000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 2.15797500000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 -1.20580000000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 -2.15798000000000 adf.f=rho1
C -2.38186000000000 0.18220800000000 0.00000000000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 2.15529900000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 -2.15530000000000 adf.f=rho1
C -3.12057000000000 1.49908200000000 0.00000000000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 0.89190300000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 -0.89190000000000 adf.f=rho1
H -4.21273000000000 1.33541500000000 0.00000000000000 adf.f=rho1
C 1.83245600000000 -0.14587000000000 0.00000000000000 adf.f=rho2
C 1.20994900000000 1.07690800000000 0.00000000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 -1.21971000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 1.21971000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 -1.21935000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 1.21934500000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 -2.19775000000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 2.19774900000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 -2.19523000000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 2.19522600000000 adf.f=rho2
end
charge -1
end
Task SinglePoint
EngineRestart t21.emb.rho2
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
xcnadd PW91
end
fragments
rho1 t21.emb.rho1 subfrag=active type=fde
rho2 t21.iso.rho2
end
noprint BAS FUNCTIONS
spinpolarization -1
symmetry NOSYM
title TCNE-, Relaxation cycles
unrestricted
xc
model SAOP
end
Relativity Level=None
EndEngine
eor
mv Emb2p.$it.results/adf.rkf t21.emb.rho2
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
# ======================================
AMS_JOBNAME=ET $AMSBIN/ams <<eor
System
atoms
C -1.07097000000000 -2.32168000000000 0.00000000000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 1.20863700000000 adf.f=rho1
C -1.39599000000000 -1.69511000000000 -1.20864000000000 adf.f=rho1
H -0.57394000000000 -3.29447000000000 0.00000000000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 1.20579700000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 2.15797500000000 adf.f=rho1
C -2.04242000000000 -0.45596000000000 -1.20580000000000 adf.f=rho1
H -1.14539000000000 -2.17411000000000 -2.15798000000000 adf.f=rho1
C -2.38186000000000 0.18220800000000 0.00000000000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 2.15529900000000 adf.f=rho1
H -2.29006000000000 0.02569300000000 -2.15530000000000 adf.f=rho1
C -3.12057000000000 1.49908200000000 0.00000000000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 0.89190300000000 adf.f=rho1
H -2.88337000000000 2.09962700000000 -0.89190000000000 adf.f=rho1
H -4.21273000000000 1.33541500000000 0.00000000000000 adf.f=rho1
C 1.83245600000000 -0.14587000000000 0.00000000000000 adf.f=rho2
C 1.20994900000000 1.07690800000000 0.00000000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 -1.21971000000000 adf.f=rho2
C 2.18809800000000 -0.80630000000000 1.21971000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 -1.21935000000000 adf.f=rho2
C 0.88208300000000 1.75218800000000 1.21934500000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 -2.19775000000000 adf.f=rho2
N 2.50290100000000 -1.35237000000000 2.19774900000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 -2.19523000000000 adf.f=rho2
N 0.61754300000000 2.32819700000000 2.19522600000000 adf.f=rho2
end
end
Task SinglePoint
Engine ADF
electrontransfer
debug
numfrag 2
end
eprint
sfo NOEIG NOOVL NOORBPOP
end
fragments
rho1 t21.iso.rho1
rho2 t21.iso.rho2
end
noprint BAS FUNCTIONS
scf
iterations 0
end
spinpolarization 0
symmetry NOSYM
title ChargeSeparation Calculation
unrestricted
xc
gga PW91
end
Relativity Level=None
EndEngine
eor