Example: CD spectrum, hybrid functional: Twisted ethene¶
Download Twist_Ethene_TDDFT.run
#!/bin/sh
# If the subkey CDSPECTRUM is included in the key EXCITATIONS, the rotatory
# strength is calculated for the calculated excitations, in order to calculate
# the CD (Circular Dichroism) spectrum. Only useful for chiral molecules. A
# hybrid functional is used in this case.
# With the VELOCITY keyword also the dipole-velocity representation of the
# rotatory strength is calculated.
# Note: results will be physically meaningless due to small basis set. purpose
# of this job is to provide a test case for the CD implementation
# Do not use less strict convergence criteria than default, better to use
# tighter criteria. The approximations in the evaluation of the integrals one
# makes with the linear scaling techniques are effectively switched off by
# setting LINEARSCALING 99 (recommended to use this).
$ADFBIN/adf <<eor
TITLE twisted ethene
COMMENT
purpose of this job is to provide a test case for the CD implementation
with hybrid functionals, and to test the "velocity" keyword
END
XC
hybrid PBE0
END
RIHartreeFock
FitSetQuality Normal
End
LinearScaling 99
End
Basis
Type TZ2P
Core Small
CreateOutput none
End
ATOMS
C 0.000000 0.000000 0.000000
C -0.000000 -0.000000 1.350716
H 0.565703 -0.745428 -0.540179
H -0.565703 0.745428 -0.540179
H 0.035837 -0.935093 1.890895
H -0.035837 0.935093 1.890895
END
excitations
cdspectrum
onlysing
velocity
lowest 20
end
SCF
Converge 1.e-8
END
numericalquality good
eor