Example: NOCV: ethylene – Ni-diimina

Download Diimina_NOCV.run

#!/bin/sh


# Example for calculation of ETS-NOCV for spin-restricted fragments. ETS-NOCV:
# energy analysis using the Natural Orbitals for Chemical Valence. The ethylene
# molecule and a Ni-diimina form a complex together. This example will be
# discussed first. The other example is H+ and CO form together HCO+ , this
# example is similar to the discussed example. All electron basis sets are
# required.

# First the two fragments are calculated.


AMS_JOBNAME=etfrag $AMSBIN/ams <<eor
System
  atoms
     C   -0.430177075 -1.815433265  0.860288229
     C   -0.363705637 -1.910722338 -0.515633302
     H    0.533109934 -2.284970854 -1.016904201
     H   -1.279922499 -1.884673940 -1.115144723
     H   -1.389295819 -1.753589602  1.377541080
     H    0.440296224 -2.041861443  1.484489314
  end
end

Task SinglePoint

Engine ADF
  title et-----Ni-diimina: ethylene run
  basis
    core Small
    type DZP
  end
  symmetry NOSYM
  xc
    gga becke perdew
  end
  Relativity
    Level None
  End
EndEngine

eor


AMS_JOBNAME=Nifrag $AMSBIN/ams <<eor
System
  atoms
     Ni   0.022615419  0.037783871  0.025751533
     N    0.386170317  1.871072585  0.306265538
     C    1.612863056  2.248007643  0.148716016
     C    2.540686607  1.163409862 -0.183603690
     N    1.976290003  0.008161589 -0.301176178
     H   -0.288333328  2.609667211  0.546869047
     H    1.942601454  3.283060847  0.269249237
     H    3.613259273  1.338293482 -0.302134814
     H    2.621707427 -0.766258151 -0.517479818
     H   -1.351756655  0.253389698  0.386197419
  end
  charge 1
end

Task SinglePoint

Engine ADF
  title et-----Ni-diimina: Ni-diimina run
  basis
    core Small
    type DZP
  end
  symmetry NOSYM
  xc
    gga scf becke perdew
  end
  Relativity
    Level None
  End
EndEngine

eor

# Next these fragments are used in the calculation of the full complex. The block
# ETSNOCV is used to analyze the bonding in the molecule with respect to the fragments.
# The symmetry must be NOSYM.

$AMSBIN/ams <<eor
System
  atoms
     Ni   0.022615419  0.037783871  0.025751533 adf.f=k
     N    0.386170317  1.871072585  0.306265538 adf.f=k
     C    1.612863056  2.248007643  0.148716016 adf.f=k
     C    2.540686607  1.163409862 -0.183603690 adf.f=k
     N    1.976290003  0.008161589 -0.301176178 adf.f=k
     H   -0.288333328  2.609667211  0.546869047 adf.f=k
     H    1.942601454  3.283060847  0.269249237 adf.f=k
     H    3.613259273  1.338293482 -0.302134814 adf.f=k
     H    2.621707427 -0.766258151 -0.517479818 adf.f=k
     H   -1.351756655  0.253389698  0.386197419 adf.f=k
     C   -0.430177075 -1.815433265  0.860288229 adf.f=m
     C   -0.363705637 -1.910722338 -0.515633302 adf.f=m
     H    0.533109934 -2.284970854 -1.016904201 adf.f=m
     H   -1.279922499 -1.884673940 -1.115144723 adf.f=m
     H   -1.389295819 -1.753589602  1.377541080 adf.f=m
     H    0.440296224 -2.041861443  1.484489314 adf.f=m
  end
  charge 1
end

Task SinglePoint

Engine ADF
  title et-----Ni-diimina run

  ETSNOCV
  End
  
  fragments
     m etfrag.results/adf.rkf
     k Nifrag.results/adf.rkf
  end
  symmetry NOSYM
  xc
    gga scf becke perdew
  end
  Relativity
    Level None
  End
EndEngine

eor