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

#! /bin/sh

# == Expert option == 


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


$AMSBIN/ams <<eor
System
  atoms
     N        -0.000097   -0.000310    2.997901
     N         0.000076    0.000133    4.095604
  end
end

Task SinglePoint
Properties
  VROA
End
Raman
  IncidentFrequency 5.0 [eV]
  Lifetime 0.0037
End

Engine ADF
  title DIM/QM SEROA Calculation, N2 on Ag68
  dimqm
     PIM
     ALGORITHM DIRECT
     SCREEN GAU 1.0
     FORCEFIELD LJ12-6
     FREQUENCY
     LOCALFIELD
  end
  exactdensity
  NumericalQuality Good
  basis
    type TZP
  end
  symmetry NoSym
  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     -1.5751210922    0.5238327185   -9.9892089940
     Ag     -4.1814870442   -1.7663886735   -7.6050834452
     Ag     -0.8822430837   -2.7600722440   -5.1959892962
     Ag     -2.1240266195   -3.8206731623   -2.8525807753
     Ag      3.4578336576   -2.6744062081   -2.8525742581
     Ag     -3.7149452090   -3.2988294197   -5.2034646499
     Ag      1.8985756093   -2.1890139391   -5.1959881717
     Ag      0.6946811325   -3.3828052555   -2.8061234013
     Ag      4.7143519584   -1.5678241605   -5.2034549930
     Ag      1.6023915608   -0.5328957432   -7.5641613132
     Ag      1.2412345786    1.1021928389   -9.9892023582
     Ag      4.5392237030    0.0244593089   -7.6050682929
     Ag      0.0000106997    0.0000013921   -5.1462708001
     Ag     -0.3396832259    1.6541471619   -7.5641597129
     Ag     -2.8450227342   -0.5497019461   -5.1959955618
     Ag      2.8314207151    0.6159878635   -5.1959875699
     Ag     -3.1884901403    1.0603809604   -7.5634515357
     Ag     -1.2364094731   -1.0979217456   -2.7987978362
     Ag      1.5690420034   -0.5218070047   -2.7987993856
     Ag      4.3708278508    0.0708740258   -2.8525785565
     Ag     -4.0450216512   -1.6573690296   -2.8525892410
     Ag      2.5125751829    2.2311280445   -7.5634444475
     Ag      0.6759414795   -3.2915128984   -7.5634430672
     Ag      0.3339235029   -1.6260239766   -9.9892067983
     Ag      1.0324285615   -5.0274542660   -5.1718100987
     Ag     -2.2484187072   -3.9433040680   -7.6050830302
     Ag      3.6204971713   -2.7380910382   -7.6050765656
     Ag     -2.4569103660   -2.1817169842   -9.8785349524
     Ag     -1.7752961456   -5.4191572521   -5.2192070180
     Ag      3.7672926986   -4.2809622136   -5.2191965533
     Ag      3.1179002480   -1.0369024811   -9.8785348598
     Ag     -1.9491576017    2.1440839896   -5.1959915042
     Ag      2.5822650861    2.2930127465   -2.8061239177
     Ag     -0.3326165571    1.6197266638   -2.7987957984
     Ag      0.9464626101    2.7387205045   -5.1959886567
     Ag     -0.5598334280   -4.3819335958   -9.8593641366
     Ag     -0.2204924851   -6.0299810786   -7.5512447020
     Ag      2.5790329655   -5.4550834512   -7.5512427315
     Ag      2.2414383913   -3.8066764388   -9.8593649949
     Ag     -2.2907828197    3.9188443502   -7.6050826773
     Ag      0.5610225957    4.5044771077   -7.6050819796
     Ag     -4.8701069022    1.6196298364   -5.1718125544
     Ag     -3.2769317991    1.0897966386   -2.8061340012
     Ag     -0.6609450333    3.2186205924   -9.8785392784
     Ag     -5.5910570566   -1.1220840757   -5.2192067211
     Ag     -2.2467815447    3.7498049589   -2.8525803584
     Ag     -0.9993904347    4.8666585643   -5.2034637574
     Ag     -3.8054729020    4.2470446290   -5.2192106249
     Ag     -3.5149221622    2.6758039407   -9.8593694452
     Ag     -4.4173760657   -0.0377981351   -9.8593712497
     Ag     -6.0137475245    0.4940463872   -7.5512522368
     Ag     -5.1118586671    3.2059431066   -7.5512501894
     Ag      0.5871922586    4.3317735603   -2.8525794711
     Ag      1.8237836111    5.4030432621   -5.2192000459
     Ag      3.8377073288    3.4078339914   -5.1718059272
     Ag      5.5807980727    1.1721205307   -5.2191937875
     Ag      3.4347425354    4.9610463596   -7.5512390021
     Ag      4.0747942310    1.7061247432   -9.8593564188
     Ag      5.3323750373    2.8240364209   -7.5512331190
     Ag      2.1759755136    3.8444690680   -9.8593641559
     Ag     -1.8817544351    2.1073913325   -0.4836595729
     Ag      0.8989635719    2.6784284394   -0.4836553279
     Ag      0.0000000000    0.0000000000    0.0000000000
     Ag      2.7659350940    0.5759533343   -0.4836497308
     Ag     -2.7690678527   -0.5606913044   -0.4836604335
     Ag     -0.8841719671   -2.6833451220   -0.4836610364
     Ag      1.8701101821   -2.1177433283   -0.4836551986
    SUBEND
  end
  Relativity 
    Level None
  End
EndEngine
eor