title "Tetracyanoethylene dimer charge transfer"

echo
scratch_dir ./scratch
permanent_dir ./perm

start tcne
echo

##
## Each fragment optimized with cc-pvdz/B3LYP
##
geometry "bottom" units angstroms noautosym nocenter noautoz
 C    -1.77576486     0.66496556     0.00004199
 N    -2.94676621     0.71379797     0.00004388
 C    -0.36046718     0.62491168     0.00003506
 C     0.36049301    -0.62492429    -0.00004895
 C     1.77579907    -0.66504145    -0.00006082
 N     2.94680364    -0.71382258    -0.00006592
 C    -0.31262746    -1.87038951    -0.00011201
 N    -0.85519492    -2.90926164    -0.00016331
 C     0.31276207     1.87031662     0.00010870
 N     0.85498782     2.90938919     0.00016857
end

geometry "top" units angstroms noautosym nocenter noautoz
 C    -1.77576486     0.66496556     3.00004199
 N    -2.94676621     0.71379797     3.00004388
 C    -0.36046718     0.62491168     3.00003506
 C     0.36049301    -0.62492429     2.99995105
 C     1.77579907    -0.66504145     2.99993918
 N     2.94680364    -0.71382258     2.99993408
 C    -0.31262746    -1.87038951     2.99988799
 N    -0.85519492    -2.90926164     2.99983669
 C     0.31276207     1.87031662     3.00010870
 N     0.85498782     2.90938919     3.00016857
end


## dimer geometry is the union of bottom and top geometry
geometry "dimer" units angstroms noautosym nocenter noautoz
 C    -1.77576486     0.66496556     0.00004199
 N    -2.94676621     0.71379797     0.00004388
 C    -0.36046718     0.62491168     0.00003506
 C     0.36049301    -0.62492429    -0.00004895
 C     1.77579907    -0.66504145    -0.00006082
 N     2.94680364    -0.71382258    -0.00006592
 C    -0.31262746    -1.87038951    -0.00011201
 N    -0.85519492    -2.90926164    -0.00016331
 C     0.31276207     1.87031662     0.00010870
 N     0.85498782     2.90938919     0.00016857
#---
 C    -1.77576486     0.66496556     3.00004199
 N    -2.94676621     0.71379797     3.00004388
 C    -0.36046718     0.62491168     3.00003506
 C     0.36049301    -0.62492429     2.99995105
 C     1.77579907    -0.66504145     2.99993918
 N     2.94680364    -0.71382258     2.99993408
 C    -0.31262746    -1.87038951     2.99988799
 N    -0.85519492    -2.90926164     2.99983669
 C     0.31276207     1.87031662     3.00010870
 N     0.85498782     2.90938919     3.00016857
end


##
## C, N: 3-21++G
##
basis spherical
C    S
    172.2560000              0.0617669        
     25.9109000              0.3587940        
      5.5333500              0.7007130        
C    SP
      3.6649800             -0.3958970              0.2364600        
      0.7705450              1.2158400              0.8606190        
C    SP
      0.1958570              1.0000000              1.0000000        
C    SP
      0.0438000              1.0000000              1.0000000        
N    S
    242.7660000              0.0598657        
     36.4851000              0.3529550        
      7.8144900              0.7065130        
N    SP
      5.4252200             -0.4133010              0.2379720        
      1.1491500              1.2244200              0.8589530        
N    SP
      0.2832050              1.0000000              1.0000000        
N    SP
      0.0639000              1.0000000              1.0000000        
end


##
## Charge density fitting basis.
##
basis "cd basis"
C    S
      5.91553927E+02         0.31582020
      1.72117940E+02         0.87503863
      5.47992590E+01         2.30760524
C    S
      1.89590940E+01         1.0000000
C    S
      7.05993000E+00         1.0000000
C    S
      2.79484900E+00         1.0000000
C    S
      1.15863400E+00         1.0000000
C    S
      4.94324000E-01         1.0000000
C    S
      2.12969000E-01         1.0000000
C    P
      3.27847358E-01         1.0000000
C    P
      7.86833659E-01         1.0000000
C    P
      1.97101832E+00         1.0000000
C    D
      4.01330100E+00         1.0000000
C    D
      1.24750500E+00         1.0000000
C    D
      4.08148000E-01         1.0000000
C    F
      9.00000000E-01         1.0000000
N    S
      7.91076935E+02         0.41567506
      2.29450184E+02         1.14750694
      7.28869600E+01         3.01935767
N    S
      2.51815960E+01         1.0000000
N    S
      9.37169700E+00         1.0000000
N    S
      3.71065500E+00         1.0000000
N    S
      1.53946300E+00         1.0000000
N    S
      6.57553000E-01         1.0000000
N    S
      2.83654000E-01         1.0000000
N    P
      4.70739194E-01         1.0000000
N    P
      1.12977407E+00         1.0000000
N    P
      2.83008403E+00         1.0000000
N    D
      5.83298650E+00         1.0000000
N    D
      1.73268650E+00         1.0000000
N    D
      5.45242500E-01         1.0000000
N    F
      1.82648000E+00         1.0000000
end


##
## Universal DFT parameters. Note, we are doing open-shell even for
## the neutral fragment so the movecs have the correct size. 
##
## We are using the CAM-B3LYP functional (no need to use "direct"
## since we are doing CD fitting).
##
dft
  xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
  cam 0.33 cam_alpha 0.19 cam_beta 0.46
  odft
  convergence density 1d-9
  grid fine
  maxiter 1000
end


##
## Converge bottom fragment with extra electron and top fragment as
## neutral.
##
charge -1
set geometry "bottom"
dft
  mult 2
  vectors input atomic output "bottom.movecs"
end
task dft energy

charge 0
set geometry "top"
dft
  mult 1
  vectors input atomic output "top.movecs"
end
task dft energy


##
## Assemble the two fragments but don't do SCF--this keeps the system
## in a far-from-equilibrium state from which we will watch the
## dynamics.
##
charge -1
set geometry "dimer"
dft
  mult 2
  vectors input fragment "bottom.movecs" "top.movecs" output "dimer.movecs"
  noscf
end
task dft energy


##
## Now do RT-TDDFT from this crazy state without any electric fields.
##
rt_tddft
  tmax 500.0
  dt 0.2
  load vectors "dimer.movecs"

  print dipole field energy s2 charge
end
task dft rt_tddft