Example: CD spectrum, hybrid functional: Twisted ethene¶
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 100 (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 Basis Type TZ2P Core Small 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 linearscaling 99 excitations cdspectrum onlysinglet velocity lowest 20 end numericalquality good END INPUT eor