Example: NOCV: CH2 – Cr(CO)5¶
#! /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