Example: sTDA excitation energies RS functional: Bimane¶

Download Bimane_wB97X.run

#! /bin/sh


# Calculation of the excitation energies of Bimane using the simplified Tamm-
# Dancoff (sTDA) method by Grimme, for a range-separated function. This method
# is meant for hybrid functionals or range-separated functionals during the SCF.
# In this example the range-separated functional wB97X is used during the SCF.
# In the the calculation of the excitation energies the sTDA method is used
# in which the required integrals are approximated. For range-separated
# functional one needs to set the parameters manually. Note that the alpha and
# beta parameters for sTDA for range separated functionals in the Risthaus paper
# (dx.doi.org/10.1039/C3CP54517B) are mixed up. A TZP or TZ2P basis set is
# recommended for this method.
# To use the wB97X range-separated functional LibXC is needed. Symmetry NOSYM is
# required. The sTDA parameters should be set with the subkeys GRIMMEAEX,
# GRIMMEALPHA, and GRIMMEBETA of the key MODIFYEXCITATION.


$AMSBIN/ams <<eor

  Task SinglePoint

  System
    Atoms
     C      1.331698   -1.879605   -0.108603
     C      2.132097   -0.654088   -0.003948
     C      1.302873    0.426430   -0.104903
     C     -1.300787    0.433951   -0.101824
     C     -2.136017   -0.641707    0.001280
     C     -1.342993   -1.871870   -0.104659
     N     -0.000534   -0.021248   -0.324354
     N     -0.004568   -1.403598   -0.331622
     O     -1.679176   -3.039253   -0.043168
     O      1.661467   -3.048960   -0.049039
     C     -1.615093    1.891323   -0.058117
     C     -3.618641   -0.678771    0.170347
     C      1.626055    1.881942   -0.064754
     C      3.614962   -0.700043    0.160744
     H     -4.049414    0.325596    0.200326
     H     -3.887430   -1.197656    1.097229
     H     -4.086348   -1.233771   -0.650635
     H     -1.173280    2.374317    0.820379
     H     -2.696603    2.026980   -0.008719
     H     -1.243008    2.407629   -0.949030
     H      2.707594    2.010775   -0.000483
     H      1.174301    2.373283    0.803861
     H      1.270709    2.395192   -0.964373
     H      4.079173   -1.241294   -0.671464
     H      3.883147   -1.237421    1.077108
     H      4.049818    0.301869    0.208419
    End
  End

  Engine ADF 
    Basis 
      Type DZ
      Core None
    End
    Symmetry nosym
    Excitations
      STDA
      OnlySing
    end
    XC
      LibXC wB97X
    End
    ModifyExcitation
      GRIMMEPERTC
      GRIMMEAEX   0.56
      GRIMMEALPHA 4.51
      GRIMMEBETA  8.00
    end
  EndEngine
eor