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
###################################################################

$ADFBIN/adf <<eor
Title Fragment no.          1; (isolated)
SYMMETRY NOSYM
XC
  GGA BECKE88 PERDEW86
END
BASIS
 type DZP
 core none
 createoutput None
END
ATOMS
     1 C         1.05754858422573     -1.70701086799077     -3.50000000000000
     2 O         2.28164544472573     -1.70701086799077     -3.50000000000000
     3 C         0.20221626882573     -0.49944933059077     -3.50000000000000
     4 H         0.49106545372573     -2.67285236319077     -3.50000000000000
     5 C        -1.19491351307427     -0.64892031589077     -3.50000000000000
     6 C         0.76942690052573      0.78743686120923     -3.50000000000000
     7 C        -2.02186702237427      0.47538393990923     -3.50000000000000
     8 H        -1.62606655117427     -1.65281003349077     -3.50000000000000
     9 C        -0.05719256647427      1.90851291410923     -3.50000000000000
    10 H         1.85606600152573      0.87752625020923     -3.50000000000000
    11 C        -1.45186603427427      1.75322106580923     -3.50000000000000
    12 H        -3.10608163477427      0.35931991730923     -3.50000000000000
    13 H         0.37787441672573      2.90894982040923     -3.50000000000000
    14 H        -2.09570824397427      2.63406412680923     -3.50000000000000
END
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
SCF
  Converge 1.0e-8
END
NOPRINT BAS FUNCTIONS
eor

mv TAPE21 t21.iso.rho1

$ADFBIN/adf <<eor
Title Fragment no.          2; (isolated)
SYMMETRY NOSYM
XC
  GGA BECKE88 PERDEW86
END
BASIS
 type DZP
 core none
 createoutput None
END
ATOMS
     1 C         2.00708906832899      0.06235850568037      3.50000000000000    
     2 O         2.61913749857899      1.12245748356614      3.50000000000000    
     3 C         0.53364394260760     -0.07460023943380      3.50000000000000    
     4 H         2.56029077395134     -0.91115102374797      3.50000000000000    
     5 C        -0.03547527794391     -1.35928561559301      3.50000000000000    
     6 C        -0.29722687542061      1.06006167281502      3.50000000000000    
     7 C        -1.42262807969967     -1.51329623449550      3.50000000000000    
     8 H         0.61834220104568     -2.23461995830645      3.50000000000000    
     9 C        -1.68141695030640      0.90472624158027      3.50000000000000    
    10 H         0.16807297559397      2.04616343352651      3.50000000000000    
    11 C        -2.24426699857796     -0.38074233566867      3.50000000000000    
    12 H        -1.86422099386266     -2.51028564328820      3.50000000000000    
    13 H        -2.33028723444571      1.78172375452933      3.50000000000000    
    14 H        -3.32902057100121     -0.49790451479758      3.50000000000000    
END
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
SCF
  Converge 1.0e-8
END
NOPRINT BAS FUNCTIONS
eor

mv TAPE21 t21.iso.rho2

###################################################################
# FROZEN-DENSITY EMBEDDING CALCULATIONS
# CK: first TDDFT then TDA
###################################################################

$ADFBIN/adf <<eor
Title Fragment no.          1; relaxed; TDDFT
SYMMETRY NOSYM
XC
  GGA BECKE88 PERDEW86
END
EXCITATIONS
  ONLYSING
  LOWEST  20
  CDSPECTRUM
  ANALYTICAL
  VELOCITY
END
ALLOW PARTIALSUPERFRAGS
FRAGMENTS
  rho1 t21.iso.rho1 subfrag=active
  rho2 t21.iso.rho2 subfrag=active type=fde
END
ATOMS
     1 C         1.05754858422573     -1.70701086799077     -3.50000000000000    f=rho1  
     2 O         2.28164544472573     -1.70701086799077     -3.50000000000000    f=rho1  
     3 C         0.20221626882573     -0.49944933059077     -3.50000000000000    f=rho1  
     4 H         0.49106545372573     -2.67285236319077     -3.50000000000000    f=rho1  
     5 C        -1.19491351307427     -0.64892031589077     -3.50000000000000    f=rho1  
     6 C         0.76942690052573      0.78743686120923     -3.50000000000000    f=rho1  
     7 C        -2.02186702237427      0.47538393990923     -3.50000000000000    f=rho1  
     8 H        -1.62606655117427     -1.65281003349077     -3.50000000000000    f=rho1  
     9 C        -0.05719256647427      1.90851291410923     -3.50000000000000    f=rho1  
    10 H         1.85606600152573      0.87752625020923     -3.50000000000000    f=rho1  
    11 C        -1.45186603427427      1.75322106580923     -3.50000000000000    f=rho1  
    12 H        -3.10608163477427      0.35931991730923     -3.50000000000000    f=rho1  
    13 H         0.37787441672573      2.90894982040923     -3.50000000000000    f=rho1  
    14 H        -2.09570824397427      2.63406412680923     -3.50000000000000    f=rho1  
    15 C         2.00708906832899      0.06235850568037      3.50000000000000    f=rho2  
    16 O         2.61913749857899      1.12245748356614      3.50000000000000    f=rho2  
    17 C         0.53364394260760     -0.07460023943380      3.50000000000000    f=rho2  
    18 H         2.56029077395134     -0.91115102374797      3.50000000000000    f=rho2  
    19 C        -0.03547527794391     -1.35928561559301      3.50000000000000    f=rho2  
    20 C        -0.29722687542061      1.06006167281502      3.50000000000000    f=rho2  
    21 C        -1.42262807969967     -1.51329623449550      3.50000000000000    f=rho2  
    22 H         0.61834220104568     -2.23461995830645      3.50000000000000    f=rho2  
    23 C        -1.68141695030640      0.90472624158027      3.50000000000000    f=rho2  
    24 H         0.16807297559397      2.04616343352651      3.50000000000000    f=rho2  
    25 C        -2.24426699857796     -0.38074233566867      3.50000000000000    f=rho2  
    26 H        -1.86422099386266     -2.51028564328820      3.50000000000000    f=rho2  
    27 H        -2.33028723444571      1.78172375452933      3.50000000000000    f=rho2  
    28 H        -3.32902057100121     -0.49790451479758      3.50000000000000    f=rho2  
END
FDE
  PW91K
END
SCF
  Converge 1.0e-8
END
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
NOPRINT BAS FUNCTIONS
eor

mv TAPE21 t21.emb.rho1

$ADFBIN/adf <<eor
Title Fragment no.          1; relaxed; TDA
SYMMETRY NOSYM
XC
  GGA BECKE88 PERDEW86
END
TDA
EXCITATIONS
  ONLYSING
  LOWEST  20
  CDSPECTRUM
  ANALYTICAL
  VELOCITY
END
ALLOW PARTIALSUPERFRAGS
FRAGMENTS
  rho1 t21.emb.rho1 subfrag=active
  rho2 t21.emb.rho1 subfrag=rho2 type=fde
END
ATOMS
     1 C         1.05754858422573     -1.70701086799077     -3.50000000000000    f=rho1  
     2 O         2.28164544472573     -1.70701086799077     -3.50000000000000    f=rho1  
     3 C         0.20221626882573     -0.49944933059077     -3.50000000000000    f=rho1  
     4 H         0.49106545372573     -2.67285236319077     -3.50000000000000    f=rho1  
     5 C        -1.19491351307427     -0.64892031589077     -3.50000000000000    f=rho1  
     6 C         0.76942690052573      0.78743686120923     -3.50000000000000    f=rho1  
     7 C        -2.02186702237427      0.47538393990923     -3.50000000000000    f=rho1  
     8 H        -1.62606655117427     -1.65281003349077     -3.50000000000000    f=rho1  
     9 C        -0.05719256647427      1.90851291410923     -3.50000000000000    f=rho1  
    10 H         1.85606600152573      0.87752625020923     -3.50000000000000    f=rho1  
    11 C        -1.45186603427427      1.75322106580923     -3.50000000000000    f=rho1  
    12 H        -3.10608163477427      0.35931991730923     -3.50000000000000    f=rho1  
    13 H         0.37787441672573      2.90894982040923     -3.50000000000000    f=rho1  
    14 H        -2.09570824397427      2.63406412680923     -3.50000000000000    f=rho1  
    15 C         2.00708906832899      0.06235850568037      3.50000000000000    f=rho2  
    16 O         2.61913749857899      1.12245748356614      3.50000000000000    f=rho2  
    17 C         0.53364394260760     -0.07460023943380      3.50000000000000    f=rho2  
    18 H         2.56029077395134     -0.91115102374797      3.50000000000000    f=rho2  
    19 C        -0.03547527794391     -1.35928561559301      3.50000000000000    f=rho2  
    20 C        -0.29722687542061      1.06006167281502      3.50000000000000    f=rho2  
    21 C        -1.42262807969967     -1.51329623449550      3.50000000000000    f=rho2  
    22 H         0.61834220104568     -2.23461995830645      3.50000000000000    f=rho2  
    23 C        -1.68141695030640      0.90472624158027      3.50000000000000    f=rho2  
    24 H         0.16807297559397      2.04616343352651      3.50000000000000    f=rho2  
    25 C        -2.24426699857796     -0.38074233566867      3.50000000000000    f=rho2  
    26 H        -1.86422099386266     -2.51028564328820      3.50000000000000    f=rho2  
    27 H        -2.33028723444571      1.78172375452933      3.50000000000000    f=rho2  
    28 H        -3.32902057100121     -0.49790451479758      3.50000000000000    f=rho2  
END
FDE
  PW91K
END
SCF
  Converge 1.0e-8
END
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
NOPRINT BAS FUNCTIONS
eor

mv TAPE21 t21.emb.rho1_TDA

$ADFBIN/adf <<eor
Title Fragment no.          2; relaxed; TDDFT
SYMMETRY NOSYM
XC
  GGA BECKE88 PERDEW86
END
EXCITATIONS
  ONLYSING
  LOWEST  20
  CDSPECTRUM
  ANALYTICAL 
  VELOCITY
END
ALLOW PARTIALSUPERFRAGS
FRAGMENTS
  rho1 t21.emb.rho1 subfrag=active type=fde
  rho2 t21.iso.rho2 subfrag=active
END
ATOMS
     1 C         1.05754858422573     -1.70701086799077     -3.50000000000000    f=rho1  
     2 O         2.28164544472573     -1.70701086799077     -3.50000000000000    f=rho1  
     3 C         0.20221626882573     -0.49944933059077     -3.50000000000000    f=rho1  
     4 H         0.49106545372573     -2.67285236319077     -3.50000000000000    f=rho1  
     5 C        -1.19491351307427     -0.64892031589077     -3.50000000000000    f=rho1  
     6 C         0.76942690052573      0.78743686120923     -3.50000000000000    f=rho1  
     7 C        -2.02186702237427      0.47538393990923     -3.50000000000000    f=rho1  
     8 H        -1.62606655117427     -1.65281003349077     -3.50000000000000    f=rho1  
     9 C        -0.05719256647427      1.90851291410923     -3.50000000000000    f=rho1  
    10 H         1.85606600152573      0.87752625020923     -3.50000000000000    f=rho1  
    11 C        -1.45186603427427      1.75322106580923     -3.50000000000000    f=rho1  
    12 H        -3.10608163477427      0.35931991730923     -3.50000000000000    f=rho1  
    13 H         0.37787441672573      2.90894982040923     -3.50000000000000    f=rho1  
    14 H        -2.09570824397427      2.63406412680923     -3.50000000000000    f=rho1  
    15 C         2.00708906832899      0.06235850568037      3.50000000000000    f=rho2  
    16 O         2.61913749857899      1.12245748356614      3.50000000000000    f=rho2  
    17 C         0.53364394260760     -0.07460023943380      3.50000000000000    f=rho2  
    18 H         2.56029077395134     -0.91115102374797      3.50000000000000    f=rho2  
    19 C        -0.03547527794391     -1.35928561559301      3.50000000000000    f=rho2  
    20 C        -0.29722687542061      1.06006167281502      3.50000000000000    f=rho2  
    21 C        -1.42262807969967     -1.51329623449550      3.50000000000000    f=rho2  
    22 H         0.61834220104568     -2.23461995830645      3.50000000000000    f=rho2  
    23 C        -1.68141695030640      0.90472624158027      3.50000000000000    f=rho2  
    24 H         0.16807297559397      2.04616343352651      3.50000000000000    f=rho2  
    25 C        -2.24426699857796     -0.38074233566867      3.50000000000000    f=rho2  
    26 H        -1.86422099386266     -2.51028564328820      3.50000000000000    f=rho2  
    27 H        -2.33028723444571      1.78172375452933      3.50000000000000    f=rho2  
    28 H        -3.32902057100121     -0.49790451479758      3.50000000000000    f=rho2  
END
FDE
  PW91K
END
SCF
  Converge 1.0e-8
END
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
NOPRINT BAS FUNCTIONS
eor

mv TAPE21 t21.emb.rho2

$ADFBIN/adf <<eor
Title Fragment no.          2; relaxed; TDA
SYMMETRY NOSYM
XC
  GGA BECKE88 PERDEW86
END
TDA
EXCITATIONS
  ONLYSING
  LOWEST  20
  CDSPECTRUM
  ANALYTICAL 
  VELOCITY
END
ALLOW PARTIALSUPERFRAGS
FRAGMENTS
  rho1 t21.emb.rho1 subfrag=active type=fde
  rho2 t21.emb.rho2 subfrag=active
END
ATOMS
     1 C         1.05754858422573     -1.70701086799077     -3.50000000000000    f=rho1  
     2 O         2.28164544472573     -1.70701086799077     -3.50000000000000    f=rho1  
     3 C         0.20221626882573     -0.49944933059077     -3.50000000000000    f=rho1  
     4 H         0.49106545372573     -2.67285236319077     -3.50000000000000    f=rho1  
     5 C        -1.19491351307427     -0.64892031589077     -3.50000000000000    f=rho1  
     6 C         0.76942690052573      0.78743686120923     -3.50000000000000    f=rho1  
     7 C        -2.02186702237427      0.47538393990923     -3.50000000000000    f=rho1  
     8 H        -1.62606655117427     -1.65281003349077     -3.50000000000000    f=rho1  
     9 C        -0.05719256647427      1.90851291410923     -3.50000000000000    f=rho1  
    10 H         1.85606600152573      0.87752625020923     -3.50000000000000    f=rho1  
    11 C        -1.45186603427427      1.75322106580923     -3.50000000000000    f=rho1  
    12 H        -3.10608163477427      0.35931991730923     -3.50000000000000    f=rho1  
    13 H         0.37787441672573      2.90894982040923     -3.50000000000000    f=rho1  
    14 H        -2.09570824397427      2.63406412680923     -3.50000000000000    f=rho1  
    15 C         2.00708906832899      0.06235850568037      3.50000000000000    f=rho2  
    16 O         2.61913749857899      1.12245748356614      3.50000000000000    f=rho2  
    17 C         0.53364394260760     -0.07460023943380      3.50000000000000    f=rho2  
    18 H         2.56029077395134     -0.91115102374797      3.50000000000000    f=rho2  
    19 C        -0.03547527794391     -1.35928561559301      3.50000000000000    f=rho2  
    20 C        -0.29722687542061      1.06006167281502      3.50000000000000    f=rho2  
    21 C        -1.42262807969967     -1.51329623449550      3.50000000000000    f=rho2  
    22 H         0.61834220104568     -2.23461995830645      3.50000000000000    f=rho2  
    23 C        -1.68141695030640      0.90472624158027      3.50000000000000    f=rho2  
    24 H         0.16807297559397      2.04616343352651      3.50000000000000    f=rho2  
    25 C        -2.24426699857796     -0.38074233566867      3.50000000000000    f=rho2  
    26 H        -1.86422099386266     -2.51028564328820      3.50000000000000    f=rho2  
    27 H        -2.33028723444571      1.78172375452933      3.50000000000000    f=rho2  
    28 H        -3.32902057100121     -0.49790451479758      3.50000000000000    f=rho2  
END
FDE
  PW91K
END
SCF
  Converge 1.0e-8
END
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
NOPRINT BAS FUNCTIONS
eor

mv TAPE21 t21.emb.rho2_TDA

###################################################################
# SUBSYS EXCITATIONS CALCULATION
###################################################################

$ADFBIN/adf <<eor
Title COUPLED SUBSYSTEM EXCITATIONS; TDDFT 
SYMMETRY NOSYM 
XC
  GGA BECKE88 PERDEW86
END
DIFFUSE
ALLOW PARTIALSUPERFRAGS
FRAGMENTS
  rho1 t21.emb.rho1 subfrag=active
  rho2 t21.emb.rho2 subfrag=active type=fde
END
ATOMS
     1 C         1.05754858422573     -1.70701086799077     -3.50000000000000    f=rho1  
     2 O         2.28164544472573     -1.70701086799077     -3.50000000000000    f=rho1  
     3 C         0.20221626882573     -0.49944933059077     -3.50000000000000    f=rho1  
     4 H         0.49106545372573     -2.67285236319077     -3.50000000000000    f=rho1  
     5 C        -1.19491351307427     -0.64892031589077     -3.50000000000000    f=rho1  
     6 C         0.76942690052573      0.78743686120923     -3.50000000000000    f=rho1  
     7 C        -2.02186702237427      0.47538393990923     -3.50000000000000    f=rho1  
     8 H        -1.62606655117427     -1.65281003349077     -3.50000000000000    f=rho1  
     9 C        -0.05719256647427      1.90851291410923     -3.50000000000000    f=rho1  
    10 H         1.85606600152573      0.87752625020923     -3.50000000000000    f=rho1  
    11 C        -1.45186603427427      1.75322106580923     -3.50000000000000    f=rho1  
    12 H        -3.10608163477427      0.35931991730923     -3.50000000000000    f=rho1  
    13 H         0.37787441672573      2.90894982040923     -3.50000000000000    f=rho1  
    14 H        -2.09570824397427      2.63406412680923     -3.50000000000000    f=rho1  
    15 C         2.00708906832899      0.06235850568037      3.50000000000000    f=rho2  
    16 O         2.61913749857899      1.12245748356614      3.50000000000000    f=rho2  
    17 C         0.53364394260760     -0.07460023943380      3.50000000000000    f=rho2  
    18 H         2.56029077395134     -0.91115102374797      3.50000000000000    f=rho2  
    19 C        -0.03547527794391     -1.35928561559301      3.50000000000000    f=rho2  
    20 C        -0.29722687542061      1.06006167281502      3.50000000000000    f=rho2  
    21 C        -1.42262807969967     -1.51329623449550      3.50000000000000    f=rho2  
    22 H         0.61834220104568     -2.23461995830645      3.50000000000000    f=rho2  
    23 C        -1.68141695030640      0.90472624158027      3.50000000000000    f=rho2  
    24 H         0.16807297559397      2.04616343352651      3.50000000000000    f=rho2  
    25 C        -2.24426699857796     -0.38074233566867      3.50000000000000    f=rho2  
    26 H        -1.86422099386266     -2.51028564328820      3.50000000000000    f=rho2  
    27 H        -2.33028723444571      1.78172375452933      3.50000000000000    f=rho2  
    28 H        -3.32902057100121     -0.49790451479758      3.50000000000000    f=rho2  
END
FDE
  PW91K
END
SUBEXCI
  CTHRES  10000.00
  SFTHRES 0.00010000
  COUPLBLOCK
END
SCF
  Converge 1.0e-8
END
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
NOPRINT BAS FUNCTIONS
eor

$ADFBIN/adf <<eor
Title COUPLED SUBSYSTEM EXCITATIONS; TDA
SYMMETRY NOSYM
XC
  GGA BECKE88 PERDEW86
END
DIFFUSE
ALLOW PARTIALSUPERFRAGS
FRAGMENTS
  rho1 t21.emb.rho1_TDA subfrag=active
  rho2 t21.emb.rho2_TDA subfrag=active type=fde
END
ATOMS
     1 C         1.05754858422573     -1.70701086799077     -3.50000000000000    f=rho1  
     2 O         2.28164544472573     -1.70701086799077     -3.50000000000000    f=rho1  
     3 C         0.20221626882573     -0.49944933059077     -3.50000000000000    f=rho1  
     4 H         0.49106545372573     -2.67285236319077     -3.50000000000000    f=rho1  
     5 C        -1.19491351307427     -0.64892031589077     -3.50000000000000    f=rho1  
     6 C         0.76942690052573      0.78743686120923     -3.50000000000000    f=rho1  
     7 C        -2.02186702237427      0.47538393990923     -3.50000000000000    f=rho1  
     8 H        -1.62606655117427     -1.65281003349077     -3.50000000000000    f=rho1  
     9 C        -0.05719256647427      1.90851291410923     -3.50000000000000    f=rho1  
    10 H         1.85606600152573      0.87752625020923     -3.50000000000000    f=rho1  
    11 C        -1.45186603427427      1.75322106580923     -3.50000000000000    f=rho1  
    12 H        -3.10608163477427      0.35931991730923     -3.50000000000000    f=rho1  
    13 H         0.37787441672573      2.90894982040923     -3.50000000000000    f=rho1  
    14 H        -2.09570824397427      2.63406412680923     -3.50000000000000    f=rho1  
    15 C         2.00708906832899      0.06235850568037      3.50000000000000    f=rho2  
    16 O         2.61913749857899      1.12245748356614      3.50000000000000    f=rho2  
    17 C         0.53364394260760     -0.07460023943380      3.50000000000000    f=rho2  
    18 H         2.56029077395134     -0.91115102374797      3.50000000000000    f=rho2  
    19 C        -0.03547527794391     -1.35928561559301      3.50000000000000    f=rho2  
    20 C        -0.29722687542061      1.06006167281502      3.50000000000000    f=rho2  
    21 C        -1.42262807969967     -1.51329623449550      3.50000000000000    f=rho2  
    22 H         0.61834220104568     -2.23461995830645      3.50000000000000    f=rho2  
    23 C        -1.68141695030640      0.90472624158027      3.50000000000000    f=rho2  
    24 H         0.16807297559397      2.04616343352651      3.50000000000000    f=rho2  
    25 C        -2.24426699857796     -0.38074233566867      3.50000000000000    f=rho2  
    26 H        -1.86422099386266     -2.51028564328820      3.50000000000000    f=rho2  
    27 H        -2.33028723444571      1.78172375452933      3.50000000000000    f=rho2  
    28 H        -3.32902057100121     -0.49790451479758      3.50000000000000    f=rho2  
END
FDE
  PW91K
END
SUBEXCI
  CTHRES  10000.00
  SFTHRES 0.00010000
  COUPLBLOCK
  TDA
END
SCF
  Converge 1.0e-8
END
EPRINT
  SFO NOEIG NOOVL NOORBPOP
END
NOPRINT BAS FUNCTIONS
eor