Example: CPIM: excitation energies N2 on silver cluster Ag68

Download DIMQM_CPIM_Excitations.run

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This example demonstrates how to calculate excitation energies with the Capacitance Polarizability Interaction Model (CPIM). Key EXCITATIONS is used.

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TITLE DIM/QM Excitations Test, N2 on Ag68
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
EXCITATION
 Davidson
 ALLOWED
 LOWEST 10
END
DIMQM
 CPIM
END
DIMPAR
Ag
 pol 49.9843
 cap 2.7529
SUBEND
XYZ
68
Ag     -1.2626801699   -1.1212553334   -7.5641602542
Ag      1.8701101821   -2.1177433283   -0.4836551986
SUBEND
END
eor