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.
H2O-dimer.ornt
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