Example: NOCV: CH2 – Cr(CO)5

Download NOCV_CrCO5-CH2.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 CH2
# molecule and Cr(CO)5 are the fragments, which form Cr(CO)5 CH2 molecule.

# First the two fragments are calculated.


AMS_JOBNAME=CH2 $AMSBIN/ams <<eor
System
  atoms
     C        -0.429104    1.732058   -0.225052
     H         0.407023    2.440417   -0.352323
     H        -1.385325    2.281354   -0.254124
  end
end

Task SinglePoint

Engine ADF
  title CrCO5--[CH2] run from CrCO5 and CH2 closed shell fragments,FULL electron calc.!
  basis
    core None
    type DZP
  end
  symmetry NOSYM
  xc
    gga becke perdew
  end
EndEngine
eor



AMS_JOBNAME=CrCO5 $AMSBIN/ams <<eor
System
  atoms
     Cr       -0.248053   -0.169062    0.005810
     C        -0.072963   -2.080685    0.229583
     O         0.030811   -3.223220    0.361925
     C        -0.182894    0.049840    1.909128
     O        -0.142780    0.212309    3.050403
     C        -0.299940   -0.409118   -1.894730
     O        -0.331795   -0.521589   -3.042336
     C        -2.138631   -0.242152    0.075713
     O        -3.295036   -0.249916    0.115045
     C         1.624487    0.092244   -0.083118
     O         2.763411    0.288575   -0.140976
  end
end

Task SinglePoint

Engine ADF
  title [CrCO5] run
  basis
    Type DZP
    Core None
    PerAtomType Symbol=Cr Type=TZP
  end
  symmetry NOSYM
  xc
    gga becke perdew
  end
EndEngine
eor


# Next these fragments are used in the calculation of the full complex. The keys
# ETSNOCV and 'PRINT etslowdin' are needed in this case to to analyze the
# bonding in the molecule with respect to the fragments. The symmetry must be
# NOSYM.


AMS_JOBNAME=CrCO5_CH2 $AMSBIN/ams <<eor
System
  atoms
     C        -0.429104    1.732058   -0.225052 adf.f=f1
     Cr       -0.248053   -0.169062    0.005810 adf.f=f2
     C        -0.072963   -2.080685    0.229583 adf.f=f2
     O         0.030811   -3.223220    0.361925 adf.f=f2
     C        -0.182894    0.049840    1.909128 adf.f=f2
     O        -0.142780    0.212309    3.050403 adf.f=f2
     C        -0.299940   -0.409118   -1.894730 adf.f=f2
     O        -0.331795   -0.521589   -3.042336 adf.f=f2
     C        -2.138631   -0.242152    0.075713 adf.f=f2
     O        -3.295036   -0.249916    0.115045 adf.f=f2
     C         1.624487    0.092244   -0.083118 adf.f=f2
     O         2.763411    0.288575   -0.140976 adf.f=f2
     H         0.407023    2.440417   -0.352323 adf.f=f1
     H        -1.385325    2.281354   -0.254124 adf.f=f1
  end
end

Task SinglePoint

Engine ADF
  title CrCO5--[CH2], etsnocv acitivated by etsnocv and print etslowdin
  etsnocv
    ekmin 1.5
    enocv 0.05
    rhokmin 1.e-3
  end
  fragments
     f1 CH2.results/adf.rkf
     f2 CrCO5.results/adf.rkf
  end
  print etslowdin
  symmetry NOSYM
  xc
    gga becke perdew
  end
EndEngine
eor