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