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 subfrag=active
rho2 t21.iso.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 subfrag=active
rho2 t21.emb.rho1 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 subfrag=active type=fde
rho2 t21.iso.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 subfrag=active type=fde
rho2 t21.emb.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 subfrag=active
rho2 t21.emb.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 subfrag=active
rho2 t21.emb.rho2_TDA subfrag=active type=fde
end
noprint BAS FUNCTIONS
scf
converge 1.0e-8
end
subexci
couplblock
cthres 10000.00
sfthres 0.00010000
tda
end
symmetry NOSYM
title COUPLED SUBSYSTEM EXCITATIONS; TDA
xc
gga BECKE88 PERDEW86
end
Relativity Level=None
EndEngine
eor