Example: CV(n)-DFT excitation energies: Formamide

Download Formamide_CVnDFT.run

#!/bin/sh

# Calculation of the excitation energies of Formamide using the CV(n)-DFT
# method. Due to bugs in older versions it is important to use ADF2016.105 or
# later.

# Example of CV(infinity)-DFT where the molecular orbitals for the particular
# excitation are optimized (relaxed), which is called the R-CV(infinity)-DFT method.
# In this case, the transition U-vector is frozen, while the orbitals are
# relaxed. ALLPOINTS should be used in case of a symmetric molecule.
# EXACTDENSITY should be used for precision reasons. Note that the irrep labels
# for C(s) symmetry that are used in the excitation code (A' and A'') differ
# from those that are used during the SCF (AA and AAA). The example contains of
# 2 parts. In the first example singlet-singlet excitations are calculated using
# the subkeyword ONLYSING in the EXCITATIONS block key. In the second example
# singlet-triplet excitations are calculated replacing the subkeyword ONLYSING
# with the subkeyword ONLYTRIP in the EXCITATIONS block key.


$ADFBIN/adf <<eor
  Title Formamide
  basis
    Type DZ
    FitType ZORA/QZ4P
    Core None
  end
  Numericalquality good
  atoms
    H -0.927427 -0.600301 0.000000
    H  1.070498 -1.782390 0.000000
    H  2.024514 -0.325050 0.000000
    C  0.000000  0.000000 0.000000
    O  0.000000  1.225060 0.000000
    N  1.119392 -0.775069 0.000000
  end
  allpoints
  xc
    hybrid B3LYP
  end
  CVnDFT
    ITERATION 10
    TOLERANCE 0.001
    R_CV_DFT &
      RELAXALPHA 1
      RELAXBETA 1
      DAMPORBRELAX 0.2
    SUBEND
  END
  TDA
  EXACTDENSITY
  EXCITATIONS
    davidson
      A' 2
      A'' 2
    SUBEND
    lowest 4
    ONLYSING
    Analytical
    TOLERANCE 1e-5
  END
eor

rm TAPE21 logfile



$ADFBIN/adf <<eor
  Title Formamide
  basis
    Type DZ
    FitType ZORA/QZ4P
    Core None
  end
  Numericalquality good
  atoms
    H -0.927427 -0.600301 0.000000
    H  1.070498 -1.782390 0.000000
    H  2.024514 -0.325050 0.000000
    C  0.000000  0.000000 0.000000
    O  0.000000  1.225060 0.000000
    N  1.119392 -0.775069 0.000000
  end
  allpoints
  xc
    hybrid B3LYP
  end
  CVnDFT
    ITERATION 10
    TOLERANCE 0.001
    R_CV_DFT &
      RELAXALPHA 1
      RELAXBETA 1
      DAMPORBRELAX 0.2
    SUBEND
  END
  TDA
  EXACTDENSITY
  EXCITATIONS
    davidson
      A' 2
      A'' 2
    SUBEND
    lowest 4
    ONLYTRIP
    ANALYTICAL
    TOLERANCE 1e-5
  END
eor

rm TAPE21 logfile