Example: PIM: Raman scattering N2 on silver cluster Ag68¶
Expert option
This example demonstrates how to calculate Raman scattering with the Polarizability Interaction Model (PIM). AORESPONSE is used and numerical frequencies.
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TITLE DIM/QM Raman Cacluation, 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
AORESPONSE
RAMAN
:: The FREQUENCY is at the Plasmon Max
FREQUENCY 1 3.55 EV
LIFETIME 0.0036749
ALDA
END
ALLPOINTS
GEOMETRY
Frequencies
END
DIMQM
PIM
ALGORITHM DIRECT
SCREEN EXP 1.0
FORCEFIELD LJ12-6
COORDDEPEND
CHEMISORPTION
:: ATOM E_0 E_1 R_0 R_1 CN_max R_max R_min
COORDPAR Ag 0.003000 0.000800 3.250000 3.650000 12.000000 9.448600 5.669200
:: ATOM E_0 E_1 R_0 R_1 CUTOFF
CHEMPAR N 0.275000 0.052500 0.800000 0.900000 4.913000
FREQUENCY
LOCALFIELD
END
DIMPAR
Ag
rad=1.4445
drude 9.2 0.17 eV
bound 5.0
SUBEND
XYZ
68
Ag -1.2626801699 -1.1212553334 -7.5641602542
Ag 1.8701101821 -2.1177433283 -0.4836551986
...
SUBEND
END
eor