Example: PIM: SEROA calculation N2 on silver cluster Ag68¶

Download DIMQM_SEROA.run

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This example demonstrates how to calculate Surface-Enhanced Raman Optical Activity (SEROA) with the Polarizability Interaction Model (PIM). AORESPONSE is used and numerical frequencies.

$ADFBIN/adf << eor
TITLE DIM/QM SEROA Calculation, N2 on Ag68

ATOMS
N        -0.000097   -0.000310    2.997901
N         0.000076    0.000133    4.095604
END

BASIS
 type TZP
END

SYMMETRY NoSym

Integration 6.0

AORESPONSE
 scf  converge 1d-6 iterations 100
 frequency 1 5.0 eV
 lifetime 0.0037
 El_Dipole_El_Dipole Velocity
 El_Dipole_El_Quadrupole Velocity
 El_Dipole_Mag_Dipole Velocity
 VROA
 Traceless
END
AllPoints

GEOMETRY
 Frequencies
END

ExactDensity

DIMQM
 PIM
 ALGORITHM DIRECT
 SCREEN GAU 1.0
 FORCEFIELD LJ12-6
 FREQUENCY
 LOCALFIELD
END

DIMPAR
Ag
 rad=1.4445
 drude 5.0 0.1 eV
 bound 5.0
SUBEND
XYZ
68
Ag     -1.2626801699   -1.1212553334   -7.5641602542
Ag      1.8701101821   -2.1177433283   -0.4836551986
...
SUBEND
END
eor