Example: GW with DRF: CH2O in Water¶

#! /bin/sh

# GW calculation on formaldehyde in water.
# In this example a single formaldehyde molecule and its first solvation shell
# which includes water molecules within 4 Angstroms, is simulated

# We use the G0W0 approximation for the QM system, and the DRF model for water.

$AMSBIN/ams << eor
System
  Atoms
    C       2.39264728       2.11086646      -3.70673394
    O       1.47987901       1.52348369      -4.24811419
    H       2.99243915       1.67294268      -2.84396986
    H       2.59427915       3.15468783      -4.03620406
  End
  Symmetrize No
End

UseSymmetry No

Task SinglePoint

Engine ADF
  Basis
    Core None
    Type TZP
  End
  XC
    GGA PBE
  End
  GW
    SelfConsistency G0W0
  End
  MBPT
    formalism RI
  End
  DimQM
    DRF2
  End
  DimPar
    O
      Rad 0.90
      Char 0.6
      Static
    SubEnd
    H
      Rad 0.45
      Char -0.3
      Static
    SubEnd
    XYZ
      51
      H       3.54666213       5.35725337      -7.02041452
      O       2.04645779       7.07368154      -3.27252710
      H       1.78764102       7.78765869      -3.90371649
      H       1.71058215       6.30711583      -3.76280361
      O       4.88286035       4.00451983      -3.28588077
      H       5.38597457       3.44394310      -3.92640544
      H       5.19077667       4.91657693      -3.44227986
      O       0.18656256       4.23618795      -7.03761368
      H       0.89075012       4.62333203      -7.62947059
      H       0.40727875       3.22970332      -7.13319119
      O      -1.14702326       4.47659905      -2.16966035
      H      -1.81501249       3.71212364      -2.27877436
      H      -0.43286915       4.20138660      -2.75613800
      O       7.07024867       0.36614784      -2.04440869
      H       6.46762805      -0.30965402      -1.61572595
      H       6.70719633       1.14126953      -1.55520987
      O       3.57962906       3.67314699      -6.98526274
      H       3.10205286       2.94694403      -7.48923062
      H       4.25784146       3.17526726      -6.41592139
      O       3.13082943      -1.64764804      -5.76593595
      H       2.41673557      -1.74073399      -5.04455583
      H       3.81476755      -2.36835657      -5.73215731
      O       0.74188261       1.82800852      -6.78436630
      H       0.96547395       1.58943581      -5.85019084
      H      -0.03919267       1.19371203      -6.97282629
      O       4.12013607       0.69721169      -6.79199940
      H       3.82718856      -0.16106544      -6.36689761
      H       4.70919651       1.13524018      -6.22423015
      O       3.63633475       1.77306085       0.08634103
      H       3.18738933       0.91138923      -0.17852169
      H       4.08266799       1.46290305       0.89402583
      O       1.57983242       3.47984534      -0.72435642
      H       2.40873386       3.14297655      -0.32712375
      H       1.59962298       4.49653225      -0.66765510
      O       5.92317302       2.67946724      -0.90296232
      H       5.13809949       2.26177170      -0.43308957
      H       5.56497636       3.33063271      -1.61014140
      O       0.38976232       5.05565287      -4.27026257
      H       0.57556838       4.43609806      -5.05893278
      H      -0.20875330       5.77787276      -4.64583021
      O       2.59583614      -0.59253360      -0.56623965
      H       1.68195751      -0.43168111      -0.15029539
      H       2.50988463      -1.59868716      -0.85813667
      O       0.59002147      -1.21174296      -4.24462128
      H       0.26277112      -0.97994479      -3.36169700
      H       0.84085343      -0.34198086      -4.42412382
      O       6.02045233       3.02011606      -5.80000628
      H       6.39638420       3.30267104      -6.68275756
      H       6.73263271       2.47966314      -5.34640323
      O       3.75450136       6.39026611      -7.12258679
      H       2.78990713       6.75181501      -7.10199835
    SubEnd
  End
EndEngine
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