Example: PIM: Multipole Method N2 on silver cluster Ag1415

Download DIMQM_PIM_CMM.run

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
eor