#! /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.


$ADFBIN/adf <<eor
Title CrCO5--[CH2] run from CrCO5 and CH2 closed shell fragments,FULL electron calc.! 

atoms cartesian
    C        -0.429104    1.732058   -0.225052 
    H         0.407023    2.440417   -0.352323 
    H        -1.385325    2.281354   -0.254124 
end

basis
 Type DZP
 Core None
end

symmetry NOSYM

xc
  gga becke perdew
end

eor

mv TAPE21 t21.CH2 


$ADFBIN/adf <<eor
Title [CrCO5] run

atoms cartesian
    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

basis
 Type DZP
 Core None
 Cr $ADFRESOURCES/TZP/Cr
end

symmetry NOSYM

xc
  gga becke perdew
end

eor

mv TAPE21 t21.Crfragment

# 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.


$ADFBIN/adf <<eor
Title CrCO5--[CH2], etsnocv acitivated by etsnocv and print etslowdin 

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

fragments
f1 t21.CH2
f2 t21.Crfragment
end

symmetry NOSYM

xc
  gga becke perdew
end

ETSNOCV RHOKMIN=1.e-3 EKMIN=1.5 ENOCV=0.05

print etslowdin

eor