Here is an example input:
start
geometry
zmatrix
#
# Centers of rings at distance SD
#
X1
X2 1 SD
#
# Ring one
#
C 1 CX 2 ANG1
C 1 CX 2 ANG1 3 BD1
C 1 CX 2 ANG1 4 BD1
C 1 CX 2 ANG1 5 BD1
C 1 CX 2 ANG1 6 BD1
C 1 CX 2 ANG1 7 BD1
H 1 HX 2 ANG1 3 TCH1
H 1 HX 2 ANG1 4 TCH1
H 1 HX 2 ANG1 5 TCH1
H 1 HX 2 ANG1 6 TCH1
H 1 HX 2 ANG1 7 TCH1
H 1 HX 2 ANG1 8 TCH1
- Ring two
C 2 CX 1 ANG2 3 TR1
C 2 CX 1 ANG2 15 BD2
C 2 CX 1 ANG2 16 BD2
C 2 CX 1 ANG2 17 BD2
C 2 CX 1 ANG2 18 BD2
C 2 CX 1 ANG2 19 BD2
H 2 HX 1 ANG2 15 TCH2
H 2 HX 1 ANG2 16 TCH2
H 2 HX 1 ANG2 17 TCH2
H 2 HX 1 ANG2 18 TCH2
H 2 HX 1 ANG2 19 TCH2
H 2 HX 1 ANG2 20 TCH2
variables
SD 2.0
constants
CX 1.3
HX 2.3
ANG1 90.0
ANG2 90.0
BD1 60.0
BD2 60.0
TCH1 0.0
TCH2 0.0
TR1 0.0
end
end
basis
* library sto-3g
end
driver
maxiter 100
end
task scf optimize
Bert
Quote:Lmyiop May 3rd 7:03 amI want to freeze the monomer geometries, and only optimize the distance between the centers of the rings in pi-pi stacking system. Could anyone tell me how to achieve this by NWCHEM?
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