Example: GW with DRF: CH2O in Water¶

Download GW_CH2O_Embed.run

#! /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
  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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