Example: CPIM: excitation energies N2 on silver cluster Ag68¶

#! /bin/sh


# == Expert option ==

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


$AMSBIN/ams <<eor
System
  atoms
     N      -0.000006    -0.000060    2.302488
     N       0.000019     0.000041    3.408628
  end
end

Task SinglePoint

Engine ADF
  title DIM/QM Excitations Test, N2 on Ag68
  beckegrid
    quality good
  end
  dimpar
     Ag
     pol 49.9843
     cap 2.7529
     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
  dimqm
     CPIM
  end
  excitations
    allowed
    davidson
    end
    lowest 10
  end
  basis
    core none
    type TZP
  end
  symmetry NOSYM
  xc
    gga Becke Perdew
  end
  Relativity 
    Level None
  End
EndEngine

eor