示例:NOCV:乙烯– Ni-diimina and H+ – CO

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.


$ADFBIN/adf <<eor
Title et-----Ni-diimina: ethylene run


atoms cartesian
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

basis
 Type DZP
 Core Small
end

symmetry NOSYM

xc
 gga scf becke perdew
end

eor

mv TAPE21 t21.etfrag


$ADFBIN/adf <<eor
Title et-----Ni-diimina: Ni-diimina run

atoms cartesian
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

basis
 Type DZP
 Core Small
end

symmetry NOSYM

xc
  gga scf becke perdew
end

eor

mv TAPE21 t21.Nifrag


# 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 et-----Ni-diimina run

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

charge 1

fragments
m t21.etfrag
k t21.Nifrag
end

symmetry NOSYM

xc
 gga scf becke perdew
end

ETSNOCV
End

print etslowdin

eor

# Next one could do densf calculations, to view the natural orbitals in this
# method, see also the the documentation for the densf analysis program and the
# ADF-GUI. Input is the TAPE21 of the molecular calculation
#
#    $ADFBIN/densf << eor
#    GRID MEDIUM
#    End
#    NOCV
#      THRESH 0.01
#    END
#    eor
#    mv TAPE41 nocv2.t41
#
#    $ADFBIN/densf << eor
#    GRID MEDIUM
#    End
#    NOCV
#      ALL
#    END
#    eor
#    mv TAPE41 nocv3.t41

Download Hplus_CO_etsnocv.run

#! /bin/sh


$ADFBIN/adf << eor
Title [H]+-----[CO] run from H+ and CO fragments, FULL electron calc.! 

atoms cartesian
H        -0.010992    0.000002    0.148581
end

charge 1

basis
H  $ADFRESOURCES/SZ/H
end

symmetry NOSYM

SCF.
  Iterations 2500
  Converge 1E-6
end

xc
  gga becke perdew
end

NumericalQuality Good

eor

mv TAPE21 t21.Hydrogen 

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

atoms cartesian
    C         0.005191    0.000001    1.248610
    O         0.021536    0.000000    2.359675
end

basis
C  $ADFRESOURCES/SZ/C
O  $ADFRESOURCES/SZ/O
end

symmetry NOSYM

SCF.
  Iterations 2500
  Converge 1E-6
end

xc
  gga becke perdew
end

NumericalQuality Good

eor

mv TAPE21 t21.COfragment


$ADFBIN/adf << eor
Title [H]+--[CO], etsnocv acitivated by etsnocv and print etslowdin 

atoms
    H        -0.010992    0.000002    0.148581 f=f1
    C         0.005191    0.000001    1.248610 f=f2
    O         0.021536    0.000000    2.359675 f=f2
end

charge 1

fragments
f1 t21.Hydrogen
f2 t21.COfragment
end

symmetry NOSYM

SCF.
  Iterations 800
  Converge 1E-6
end

xc
  gga becke perdew
end

NumericalQuality Good

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

print etslowdin

eor


$ADFBIN/densf <<eor
Grid Medium
End
NOCV
  1
  11
  2
  3
  9
  10
END
eor
mv TAPE41 nocv1.t41

$ADFBIN/densf <<eor
Grid Medium
End
NOCV
  THRESH 0.01
END
eor
mv TAPE41 nocv2.t41

$ADFBIN/densf <<eor
Grid Medium
End
NOCV
  ALL
END
eor
mv TAPE41 nocv3.t41