Contents
Water dimer Orient commands
Orient commands for the water dimer interaction energy calculation. Save this in a file called H2O-dimer.ornt The actual name doesn't matter very much, but it will help to be consistent. The .ornt suffix indicates that this is an Orient command file.
UNITS BOHR
Parameters
Sites 20 polarizable 20
S-functions 50000
Alphas 50000
Parameter-sets 50000
Pairs 100000
End
Types
O Z 8
H Z 1
End
Variables
Rx 0.0 B
Ry 0.0 B
Rz 0.0 B
alpha 0.0 D
Nx 0.0
Ny 0.0
Nz 1.0
Index 0
End
Molecule H2O_A at 0.0 0.0 0.0
! Units BOHR
! O 0.00000000 0.00000000 0.00000000 Type O
! H1 -1.45365196 0.00000000 -1.12168732 Type H1
! H2 1.45365196 0.00000000 -1.12168732 Type H2
#include H2O_daTZ_DMA2_L4.mom
End
Edit H2O_A
#include H2O.axes
Bonds Auto
End
Polarizabilities for H2O_A
! Assumed that the pols are in the local-axes
! So they are read after axes are defined
Read rank 1
#include H2O_daTZ_ref_wt4_L1_static.pol
End
Limit rank 1 for O H1 H2
End
Molecule H2O_B at Rx Ry Rz ROTATED BY alpha ABOUT Nx Ny Nz
! Units BOHR
! O 0.00000000 0.00000000 0.00000000 Type O
! H1 -1.45365196 0.00000000 -1.12168732 Type H1
! H2 1.45365196 0.00000000 -1.12168732 Type H2
#include H2O_daTZ_DMA2_L4.mom
End
Edit H2O_B
#include H2O.axes
Bonds Auto
End
Polarizabilities for H2O_B
! Assumed that the pols are in the local-axes
! So they are read after axes are defined
Read rank 1
#include H2O_daTZ_ref_wt4_L1_static.pol
End
Limit rank 1 for O H1 H2
End
Units Hartree Bohr
Pairs
! First we define the short-range repulsion parameters
! ***This is not meant to be a very useful potential!
! It has been taken from an early stage in the fitting process
! and includes only first-order short-range effects. I.e., no charge-transfer
H H rho alpha
00 00 0 3.671346 1.765547
00 10 1 -0.316753
10 00 1 -0.316753
END
O H rho alpha
00 00 0 4.966920 1.922795
00 10 1 -0.264044
10 00 1 -0.016025
20 00 2 0.032885
END
O O rho alpha
00 00 0 5.621948 2.154523
00 10 1 -0.052563
10 00 1 -0.052563
00 20 2 -0.019649
20 00 2 -0.019649
END
! Now define the damping factors
! Dispersion uses a common damping for all site pairs, but the
! Polarization/Induction is damped according to site-type pairs.
Dispersion damping factor 1.93
H O
Induction damping factor 1.61
End
O O
Induction damping factor 1.09
End
H H
Induction damping factor 1.80
End
! The dispersion model (isotropic L1 from PBE0/AC daTZ properties)
O O C6
00 00 0 22.10714
End
H O C6
00 00 0 4.736933
End
H H C6
00 00 0 1.024315
End
End
Units Bohr kJ/mol
Switch Induce On Iterate Off
Options
Induction Iterations -1 Convergence 1e-12
End
Energy Table Format f12.6 Print er es ind disp total
Variables
Index Rx Ry Rz alpha Nx Ny Nz
#include globalminconfig.geom
End
Finish