Example: Subsystem TDDFT, coupled FDE excitation energies

Download SUBEXCI_dimer.run

#! /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