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#! A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for
#! the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong
#! to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries
#! because the former define absolute positions, while the latter are relative.
molecule dimer {
1 1
# This part is just a normal Cartesian geometry specification for benzene
C 0.710500000000 -0.794637665924 -1.230622098778
C 1.421000000000 -0.794637665924 0.000000000000
C 0.710500000000 -0.794637665924 1.230622098778
C -0.710500000000 -0.794637665924 1.230622098778
H 1.254500000000 -0.794637665924 -2.172857738095
H -1.254500000000 -0.794637665924 2.172857738095
C -0.710500000000 -0.794637665924 -1.230622098778
C -1.421000000000 -0.794637665924 0.000000000000
H 2.509000000000 -0.794637665924 0.000000000000
H 1.254500000000 -0.794637665924 2.172857738095
H -1.254500000000 -0.794637665924 -2.172857738095
H -2.509000000000 -0.794637665924 0.000000000000
# And the hydronium part is specified using a zmatrix, referencing the benzene coordinates
X 1 CC 3 30 2 A2
O 13 R 1 90 2 90
H 14 OH 13 TDA 1 0
H 14 OH 15 TDA 13 A1
H 14 OH 15 TDA 13 -A1
CC = 1.421
CH = 1.088
A1 = 120.0
A2 = 180.0
OH = 1.05
R = 4.0
units angstrom
}
dimer.update_geometry()
dimer.print_out()
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