Example: Subsystem TDDFT, coupled FDE excitation energies¶
#! /bin/sh
# This is example for coupled FDE calculation of excitation energies. The
# subsystem TDDFT code couples the monomer excitations to obtain the excited
# states of the total system (often denoted as coupled frozen density embedding,
# FDEc).
# First the isolated fragments are calculated, the TAPe21's of these fragments
# are t21.iso.rho1 and t21.iso.rho2. Next uncoupled FDE excitation energies are
# calculated in which one fragment is frozen and the other active. The key ALLOW
# PARTIALSUPERFRAGS is necessary to be able to use subsystem information for
# only one subsystem from a TAPE21 file of a previous FDE calculation.
###################################################################
# PREPARATION OF ISOLATED FRAGMENTS
###################################################################
AMS_JOBNAME=Iso1 $AMSBIN/ams <<eor
System
atoms
C 1.05754858422573 -1.70701086799077 -3.50000000000000
O 2.28164544472573 -1.70701086799077 -3.50000000000000
C 0.20221626882573 -0.49944933059077 -3.50000000000000
H 0.49106545372573 -2.67285236319077 -3.50000000000000
C -1.19491351307427 -0.64892031589077 -3.50000000000000
C 0.76942690052573 0.78743686120923 -3.50000000000000
C -2.02186702237427 0.47538393990923 -3.50000000000000
H -1.62606655117427 -1.65281003349077 -3.50000000000000
C -0.05719256647427 1.90851291410923 -3.50000000000000
H 1.85606600152573 0.87752625020923 -3.50000000000000
C -1.45186603427427 1.75322106580923 -3.50000000000000
H -3.10608163477427 0.35931991730923 -3.50000000000000
H 0.37787441672573 2.90894982040923 -3.50000000000000
H -2.09570824397427 2.63406412680923 -3.50000000000000
end
end
Task SinglePoint
Engine ADF
eprint
sfo NOEIG NOOVL NOORBPOP
end
basis
core none
type DZP
end
noprint BAS FUNCTIONS
scf
converge 1.0e-8
end
symmetry NOSYM
title Fragment no. 1; (isolated)
xc
gga BECKE88 PERDEW86
end
Relativity Level=None
EndEngine
eor
mv Iso1.results/adf.rkf t21.iso.rho1
AMS_JOBNAME=Iso2 $AMSBIN/ams <<eor
System
atoms
C 2.00708906832899 0.06235850568037 3.50000000000000
O 2.61913749857899 1.12245748356614 3.50000000000000
C 0.53364394260760 -0.07460023943380 3.50000000000000
H 2.56029077395134 -0.91115102374797 3.50000000000000
C -0.03547527794391 -1.35928561559301 3.50000000000000
C -0.29722687542061 1.06006167281502 3.50000000000000
C -1.42262807969967 -1.51329623449550 3.50000000000000
H 0.61834220104568 -2.23461995830645 3.50000000000000
C -1.68141695030640 0.90472624158027 3.50000000000000
H 0.16807297559397 2.04616343352651 3.50000000000000
C -2.24426699857796 -0.38074233566867 3.50000000000000
H -1.86422099386266 -2.51028564328820 3.50000000000000
H -2.33028723444571 1.78172375452933 3.50000000000000
H -3.32902057100121 -0.49790451479758 3.50000000000000
end
end
Task SinglePoint
Engine ADF
eprint
sfo NOEIG NOOVL NOORBPOP
end
basis
core none
type DZP
end
noprint BAS FUNCTIONS
scf
converge 1.0e-8
end
symmetry NOSYM
title Fragment no. 2; (isolated)
xc
gga BECKE88 PERDEW86
end
Relativity Level=None
EndEngine
eor
mv Iso2.results/adf.rkf t21.iso.rho2
###################################################################
# FROZEN-DENSITY EMBEDDING CALCULATIONS
# CK: first TDDFT then TDA
###################################################################
AMS_JOBNAME=Emb1 $AMSBIN/ams <<eor
System
atoms
C 1.05754858422573 -1.70701086799077 -3.50000000000000 adf.f=rho1
O 2.28164544472573 -1.70701086799077 -3.50000000000000 adf.f=rho1
C 0.20221626882573 -0.49944933059077 -3.50000000000000 adf.f=rho1
H 0.49106545372573 -2.67285236319077 -3.50000000000000 adf.f=rho1
C -1.19491351307427 -0.64892031589077 -3.50000000000000 adf.f=rho1
C 0.76942690052573 0.78743686120923 -3.50000000000000 adf.f=rho1
C -2.02186702237427 0.47538393990923 -3.50000000000000 adf.f=rho1
H -1.62606655117427 -1.65281003349077 -3.50000000000000 adf.f=rho1
C -0.05719256647427 1.90851291410923 -3.50000000000000 adf.f=rho1
H 1.85606600152573 0.87752625020923 -3.50000000000000 adf.f=rho1
C -1.45186603427427 1.75322106580923 -3.50000000000000 adf.f=rho1
H -3.10608163477427 0.35931991730923 -3.50000000000000 adf.f=rho1
H 0.37787441672573 2.90894982040923 -3.50000000000000 adf.f=rho1
H -2.09570824397427 2.63406412680923 -3.50000000000000 adf.f=rho1
C 2.00708906832899 0.06235850568037 3.50000000000000 adf.f=rho2
O 2.61913749857899 1.12245748356614 3.50000000000000 adf.f=rho2
C 0.53364394260760 -0.07460023943380 3.50000000000000 adf.f=rho2
H 2.56029077395134 -0.91115102374797 3.50000000000000 adf.f=rho2
C -0.03547527794391 -1.35928561559301 3.50000000000000 adf.f=rho2
C -0.29722687542061 1.06006167281502 3.50000000000000 adf.f=rho2
C -1.42262807969967 -1.51329623449550 3.50000000000000 adf.f=rho2
H 0.61834220104568 -2.23461995830645 3.50000000000000 adf.f=rho2
C -1.68141695030640 0.90472624158027 3.50000000000000 adf.f=rho2
H 0.16807297559397 2.04616343352651 3.50000000000000 adf.f=rho2
C -2.24426699857796 -0.38074233566867 3.50000000000000 adf.f=rho2
H -1.86422099386266 -2.51028564328820 3.50000000000000 adf.f=rho2
H -2.33028723444571 1.78172375452933 3.50000000000000 adf.f=rho2
H -3.32902057100121 -0.49790451479758 3.50000000000000 adf.f=rho2
end
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
excitations
analytical
cdspectrum
lowest 20
onlysing
velocity
end
fde
pw91k
end
fragments
rho1 t21.iso.rho1
rho2 t21.iso.rho2
end
fdefragments
rho1 subfrag=active
rho2 subfrag=active type=fde
end
noprint BAS FUNCTIONS
scf
converge 1.0e-8
end
symmetry NOSYM
title Fragment no. 1; relaxed; TDDFT
xc
gga BECKE88 PERDEW86
end
Relativity Level=None
EndEngine
eor
mv Emb1.results/adf.rkf t21.emb.rho1
AMS_JOBNAME=TDA1 $AMSBIN/ams <<eor
System
atoms
C 1.05754858422573 -1.70701086799077 -3.50000000000000 adf.f=rho1
O 2.28164544472573 -1.70701086799077 -3.50000000000000 adf.f=rho1
C 0.20221626882573 -0.49944933059077 -3.50000000000000 adf.f=rho1
H 0.49106545372573 -2.67285236319077 -3.50000000000000 adf.f=rho1
C -1.19491351307427 -0.64892031589077 -3.50000000000000 adf.f=rho1
C 0.76942690052573 0.78743686120923 -3.50000000000000 adf.f=rho1
C -2.02186702237427 0.47538393990923 -3.50000000000000 adf.f=rho1
H -1.62606655117427 -1.65281003349077 -3.50000000000000 adf.f=rho1
C -0.05719256647427 1.90851291410923 -3.50000000000000 adf.f=rho1
H 1.85606600152573 0.87752625020923 -3.50000000000000 adf.f=rho1
C -1.45186603427427 1.75322106580923 -3.50000000000000 adf.f=rho1
H -3.10608163477427 0.35931991730923 -3.50000000000000 adf.f=rho1
H 0.37787441672573 2.90894982040923 -3.50000000000000 adf.f=rho1
H -2.09570824397427 2.63406412680923 -3.50000000000000 adf.f=rho1
C 2.00708906832899 0.06235850568037 3.50000000000000 adf.f=rho2
O 2.61913749857899 1.12245748356614 3.50000000000000 adf.f=rho2
C 0.53364394260760 -0.07460023943380 3.50000000000000 adf.f=rho2
H 2.56029077395134 -0.91115102374797 3.50000000000000 adf.f=rho2
C -0.03547527794391 -1.35928561559301 3.50000000000000 adf.f=rho2
C -0.29722687542061 1.06006167281502 3.50000000000000 adf.f=rho2
C -1.42262807969967 -1.51329623449550 3.50000000000000 adf.f=rho2
H 0.61834220104568 -2.23461995830645 3.50000000000000 adf.f=rho2
C -1.68141695030640 0.90472624158027 3.50000000000000 adf.f=rho2
H 0.16807297559397 2.04616343352651 3.50000000000000 adf.f=rho2
C -2.24426699857796 -0.38074233566867 3.50000000000000 adf.f=rho2
H -1.86422099386266 -2.51028564328820 3.50000000000000 adf.f=rho2
H -2.33028723444571 1.78172375452933 3.50000000000000 adf.f=rho2
H -3.32902057100121 -0.49790451479758 3.50000000000000 adf.f=rho2
end
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
excitations
analytical
cdspectrum
lowest 20
onlysing
velocity
end
fde
pw91k
end
fragments
rho1 t21.emb.rho1
rho2 t21.emb.rho1
end
fdefragments
rho1 subfrag=active
rho2 subfrag=rho2 type=fde
end
noprint BAS FUNCTIONS
scf
converge 1.0e-8
end
symmetry NOSYM
tda
title Fragment no. 1; relaxed; TDA
xc
gga BECKE88 PERDEW86
end
Relativity Level=None
EndEngine
eor
mv TDA1.results/adf.rkf t21.emb.rho1_TDA
AMS_JOBNAME=Emb2 $AMSBIN/ams <<eor
System
atoms
C 1.05754858422573 -1.70701086799077 -3.50000000000000 adf.f=rho1
O 2.28164544472573 -1.70701086799077 -3.50000000000000 adf.f=rho1
C 0.20221626882573 -0.49944933059077 -3.50000000000000 adf.f=rho1
H 0.49106545372573 -2.67285236319077 -3.50000000000000 adf.f=rho1
C -1.19491351307427 -0.64892031589077 -3.50000000000000 adf.f=rho1
C 0.76942690052573 0.78743686120923 -3.50000000000000 adf.f=rho1
C -2.02186702237427 0.47538393990923 -3.50000000000000 adf.f=rho1
H -1.62606655117427 -1.65281003349077 -3.50000000000000 adf.f=rho1
C -0.05719256647427 1.90851291410923 -3.50000000000000 adf.f=rho1
H 1.85606600152573 0.87752625020923 -3.50000000000000 adf.f=rho1
C -1.45186603427427 1.75322106580923 -3.50000000000000 adf.f=rho1
H -3.10608163477427 0.35931991730923 -3.50000000000000 adf.f=rho1
H 0.37787441672573 2.90894982040923 -3.50000000000000 adf.f=rho1
H -2.09570824397427 2.63406412680923 -3.50000000000000 adf.f=rho1
C 2.00708906832899 0.06235850568037 3.50000000000000 adf.f=rho2
O 2.61913749857899 1.12245748356614 3.50000000000000 adf.f=rho2
C 0.53364394260760 -0.07460023943380 3.50000000000000 adf.f=rho2
H 2.56029077395134 -0.91115102374797 3.50000000000000 adf.f=rho2
C -0.03547527794391 -1.35928561559301 3.50000000000000 adf.f=rho2
C -0.29722687542061 1.06006167281502 3.50000000000000 adf.f=rho2
C -1.42262807969967 -1.51329623449550 3.50000000000000 adf.f=rho2
H 0.61834220104568 -2.23461995830645 3.50000000000000 adf.f=rho2
C -1.68141695030640 0.90472624158027 3.50000000000000 adf.f=rho2
H 0.16807297559397 2.04616343352651 3.50000000000000 adf.f=rho2
C -2.24426699857796 -0.38074233566867 3.50000000000000 adf.f=rho2
H -1.86422099386266 -2.51028564328820 3.50000000000000 adf.f=rho2
H -2.33028723444571 1.78172375452933 3.50000000000000 adf.f=rho2
H -3.32902057100121 -0.49790451479758 3.50000000000000 adf.f=rho2
end
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
excitations
analytical
cdspectrum
lowest 20
onlysing
velocity
end
fde
pw91k
end
fragments
rho1 t21.emb.rho1
rho2 t21.iso.rho2
end
fdefragments
rho1 subfrag=active type=fde
rho2 subfrag=active
end
noprint BAS FUNCTIONS
scf
converge 1.0e-8
end
symmetry NOSYM
title Fragment no. 2; relaxed; TDDFT
xc
gga BECKE88 PERDEW86
end
Relativity Level=None
EndEngine
eor
mv Emb2.results/adf.rkf t21.emb.rho2
AMS_JOBNAME=TDA2 $AMSBIN/ams <<eor
System
atoms
C 1.05754858422573 -1.70701086799077 -3.50000000000000 adf.f=rho1
O 2.28164544472573 -1.70701086799077 -3.50000000000000 adf.f=rho1
C 0.20221626882573 -0.49944933059077 -3.50000000000000 adf.f=rho1
H 0.49106545372573 -2.67285236319077 -3.50000000000000 adf.f=rho1
C -1.19491351307427 -0.64892031589077 -3.50000000000000 adf.f=rho1
C 0.76942690052573 0.78743686120923 -3.50000000000000 adf.f=rho1
C -2.02186702237427 0.47538393990923 -3.50000000000000 adf.f=rho1
H -1.62606655117427 -1.65281003349077 -3.50000000000000 adf.f=rho1
C -0.05719256647427 1.90851291410923 -3.50000000000000 adf.f=rho1
H 1.85606600152573 0.87752625020923 -3.50000000000000 adf.f=rho1
C -1.45186603427427 1.75322106580923 -3.50000000000000 adf.f=rho1
H -3.10608163477427 0.35931991730923 -3.50000000000000 adf.f=rho1
H 0.37787441672573 2.90894982040923 -3.50000000000000 adf.f=rho1
H -2.09570824397427 2.63406412680923 -3.50000000000000 adf.f=rho1
C 2.00708906832899 0.06235850568037 3.50000000000000 adf.f=rho2
O 2.61913749857899 1.12245748356614 3.50000000000000 adf.f=rho2
C 0.53364394260760 -0.07460023943380 3.50000000000000 adf.f=rho2
H 2.56029077395134 -0.91115102374797 3.50000000000000 adf.f=rho2
C -0.03547527794391 -1.35928561559301 3.50000000000000 adf.f=rho2
C -0.29722687542061 1.06006167281502 3.50000000000000 adf.f=rho2
C -1.42262807969967 -1.51329623449550 3.50000000000000 adf.f=rho2
H 0.61834220104568 -2.23461995830645 3.50000000000000 adf.f=rho2
C -1.68141695030640 0.90472624158027 3.50000000000000 adf.f=rho2
H 0.16807297559397 2.04616343352651 3.50000000000000 adf.f=rho2
C -2.24426699857796 -0.38074233566867 3.50000000000000 adf.f=rho2
H -1.86422099386266 -2.51028564328820 3.50000000000000 adf.f=rho2
H -2.33028723444571 1.78172375452933 3.50000000000000 adf.f=rho2
H -3.32902057100121 -0.49790451479758 3.50000000000000 adf.f=rho2
end
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
eprint
sfo NOEIG NOOVL NOORBPOP
end
excitations
analytical
cdspectrum
lowest 20
onlysing
velocity
end
fde
pw91k
end
fragments
rho1 t21.emb.rho1
rho2 t21.emb.rho2
end
fdefragments
rho1 subfrag=active type=fde
rho2 subfrag=active
end
noprint BAS FUNCTIONS
scf
converge 1.0e-8
end
symmetry NOSYM
tda
title Fragment no. 2; relaxed; TDA
xc
gga BECKE88 PERDEW86
end
Relativity Level=None
EndEngine
eor
mv TDA2.results/adf.rkf t21.emb.rho2_TDA
###################################################################
# SUBSYS EXCITATIONS CALCULATION
###################################################################
AMS_JOBNAME=TDDFT $AMSBIN/ams <<eor
System
atoms
C 1.05754858422573 -1.70701086799077 -3.50000000000000 adf.f=rho1
O 2.28164544472573 -1.70701086799077 -3.50000000000000 adf.f=rho1
C 0.20221626882573 -0.49944933059077 -3.50000000000000 adf.f=rho1
H 0.49106545372573 -2.67285236319077 -3.50000000000000 adf.f=rho1
C -1.19491351307427 -0.64892031589077 -3.50000000000000 adf.f=rho1
C 0.76942690052573 0.78743686120923 -3.50000000000000 adf.f=rho1
C -2.02186702237427 0.47538393990923 -3.50000000000000 adf.f=rho1
H -1.62606655117427 -1.65281003349077 -3.50000000000000 adf.f=rho1
C -0.05719256647427 1.90851291410923 -3.50000000000000 adf.f=rho1
H 1.85606600152573 0.87752625020923 -3.50000000000000 adf.f=rho1
C -1.45186603427427 1.75322106580923 -3.50000000000000 adf.f=rho1
H -3.10608163477427 0.35931991730923 -3.50000000000000 adf.f=rho1
H 0.37787441672573 2.90894982040923 -3.50000000000000 adf.f=rho1
H -2.09570824397427 2.63406412680923 -3.50000000000000 adf.f=rho1
C 2.00708906832899 0.06235850568037 3.50000000000000 adf.f=rho2
O 2.61913749857899 1.12245748356614 3.50000000000000 adf.f=rho2
C 0.53364394260760 -0.07460023943380 3.50000000000000 adf.f=rho2
H 2.56029077395134 -0.91115102374797 3.50000000000000 adf.f=rho2
C -0.03547527794391 -1.35928561559301 3.50000000000000 adf.f=rho2
C -0.29722687542061 1.06006167281502 3.50000000000000 adf.f=rho2
C -1.42262807969967 -1.51329623449550 3.50000000000000 adf.f=rho2
H 0.61834220104568 -2.23461995830645 3.50000000000000 adf.f=rho2
C -1.68141695030640 0.90472624158027 3.50000000000000 adf.f=rho2
H 0.16807297559397 2.04616343352651 3.50000000000000 adf.f=rho2
C -2.24426699857796 -0.38074233566867 3.50000000000000 adf.f=rho2
H -1.86422099386266 -2.51028564328820 3.50000000000000 adf.f=rho2
H -2.33028723444571 1.78172375452933 3.50000000000000 adf.f=rho2
H -3.32902057100121 -0.49790451479758 3.50000000000000 adf.f=rho2
end
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
diffuse
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
end
fragments
rho1 t21.emb.rho1
rho2 t21.emb.rho2
end
fdefragments
rho1 subfrag=active
rho2 subfrag=active type=fde
end
noprint BAS FUNCTIONS
scf
converge 1.0e-8
end
subexci
couplblock
cthres 10000.00
sfthres 0.00010000
end
symmetry NOSYM
title COUPLED SUBSYSTEM EXCITATIONS; TDDFT
xc
gga BECKE88 PERDEW86
end
Relativity Level=None
EndEngine
eor
AMS_JOBNAME=TDA $AMSBIN/ams <<eor
System
atoms
C 1.05754858422573 -1.70701086799077 -3.50000000000000 adf.f=rho1
O 2.28164544472573 -1.70701086799077 -3.50000000000000 adf.f=rho1
C 0.20221626882573 -0.49944933059077 -3.50000000000000 adf.f=rho1
H 0.49106545372573 -2.67285236319077 -3.50000000000000 adf.f=rho1
C -1.19491351307427 -0.64892031589077 -3.50000000000000 adf.f=rho1
C 0.76942690052573 0.78743686120923 -3.50000000000000 adf.f=rho1
C -2.02186702237427 0.47538393990923 -3.50000000000000 adf.f=rho1
H -1.62606655117427 -1.65281003349077 -3.50000000000000 adf.f=rho1
C -0.05719256647427 1.90851291410923 -3.50000000000000 adf.f=rho1
H 1.85606600152573 0.87752625020923 -3.50000000000000 adf.f=rho1
C -1.45186603427427 1.75322106580923 -3.50000000000000 adf.f=rho1
H -3.10608163477427 0.35931991730923 -3.50000000000000 adf.f=rho1
H 0.37787441672573 2.90894982040923 -3.50000000000000 adf.f=rho1
H -2.09570824397427 2.63406412680923 -3.50000000000000 adf.f=rho1
C 2.00708906832899 0.06235850568037 3.50000000000000 adf.f=rho2
O 2.61913749857899 1.12245748356614 3.50000000000000 adf.f=rho2
C 0.53364394260760 -0.07460023943380 3.50000000000000 adf.f=rho2
H 2.56029077395134 -0.91115102374797 3.50000000000000 adf.f=rho2
C -0.03547527794391 -1.35928561559301 3.50000000000000 adf.f=rho2
C -0.29722687542061 1.06006167281502 3.50000000000000 adf.f=rho2
C -1.42262807969967 -1.51329623449550 3.50000000000000 adf.f=rho2
H 0.61834220104568 -2.23461995830645 3.50000000000000 adf.f=rho2
C -1.68141695030640 0.90472624158027 3.50000000000000 adf.f=rho2
H 0.16807297559397 2.04616343352651 3.50000000000000 adf.f=rho2
C -2.24426699857796 -0.38074233566867 3.50000000000000 adf.f=rho2
H -1.86422099386266 -2.51028564328820 3.50000000000000 adf.f=rho2
H -2.33028723444571 1.78172375452933 3.50000000000000 adf.f=rho2
H -3.32902057100121 -0.49790451479758 3.50000000000000 adf.f=rho2
end
end
Task SinglePoint
Engine ADF
allow PARTIALSUPERFRAGS
diffuse
eprint
sfo NOEIG NOOVL NOORBPOP
end
fde
pw91k
end
fragments
rho1 t21.emb.rho1_TDA
rho2 t21.emb.rho2_TDA
end
fdefragments
rho1 subfrag=active
rho2 subfrag=active type=fde
end
noprint BAS FUNCTIONS
scf
converge 1.0e-8
end
subexci
couplblock
cthres 10000.00
sfthres 0.00010000
tda
cicoupl
end
symmetry NOSYM
title COUPLED SUBSYSTEM EXCITATIONS; TDA
xc
gga BECKE88 PERDEW86
end
Relativity Level=None
EndEngine
eor