Example: PIM: Multipole Method N2 on silver cluster Ag1415¶
Expert option
This example demonstrates how to do a single point calculation with the Polarizability Interaction Model (PIM), for a large metal cluster.
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TITLE PIM Cell Multipole Method Test, N2 on Ag1415
ATOMS
N -0.000006 -0.000060 2.302488
N 0.000019 0.000041 3.408628
END
BASIS
type TZP
core none
END
SYMMETRY NOSYM
BeckeGrid
Quality good
End
XC
GGA Becke Perdew
END
DIMQM
PIM
ALGORITHM MULTI
:: This is used to efficiently calculate the volume of the nanoparticle
MULTIPLIER 0.683 0.517 1.1301
END
DIMPAR
Ag
rad 1.4445
SUBEND
XYZ
1415
Ag 0.00000000 0.00000000 -17.21195420
Ag 3.83948100 5.29003500 -0.94500850
...
SUBEND
END
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