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.


   AMS_JOBNAME=SS $AMSBIN/ams <<eor
   System
     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
   end

   Task SinglePoint

   Engine ADF
     allpoints
     cvndft
       iteration 10
       r_cv_dft &
         damporbrelax 0.2
         relaxalpha 1
         relaxbeta 1
       end
       tolerance 0.001
     end
     exactdensity
     excitations
       analytical
       davidson
          A' 2
          A'' 2
       end
       lowest 4
       onlysing
       tolerance 1e-5
     end
     basis
       core None
       fittype ZORA/QZ4P
       type DZ
     end
     numericalquality good
     tda
     title Formamide
     xc
       hybrid B3LYP
     end
   EndEngine
   eor



   AMS_JOBNAME=ST $AMSBIN/ams <<eor
   System
     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
   end

   Task SinglePoint

   Engine ADF
     allpoints
     cvndft
       iteration 10
       r_cv_dft &
         damporbrelax 0.2
         relaxalpha 1
         relaxbeta 1
       end
       tolerance 0.001
     end
     exactdensity
     excitations
       analytical
       davidson
          A' 2
          A'' 2
       end
       lowest 4
       onlytrip
       tolerance 1e-5
     end
     basis
       core None
       fittype ZORA/QZ4P
       type DZ
     end
     numericalquality good
     tda
     title Formamide
     xc
       hybrid B3LYP
     end
   EndEngine
   eor
