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