DMO: Circular Dichroism spectrum

Sample directory: adf/DMO_CD/

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.

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).

Usage:

$ADFBIN/adf <<eor
TITLE dimethyloxirane excitations + CD

COMMENT
 results will be physically  meaningless due to small basis set.
 purpose of this job is to provide a test case for the CD implementation
END

XC
  gga becke perdew
END

Basis
 Type DZP
 Core Small
End

ATOMS 
O       0.000129    1.141417    0.000023
C      -0.597040   -0.094320    0.428262
C       0.596952   -0.094328   -0.428223
H      -0.442927   -0.302650    1.487698
H       0.442944   -0.302474   -1.487720
C      -1.978779   -0.386617   -0.093924
H      -2.723275    0.220579    0.429114
H      -2.043506   -0.157697   -1.159810
H      -2.236045   -1.439970    0.055144
C       1.978716   -0.386693    0.093893
H       2.236030   -1.439985   -0.055498
H       2.723156    0.220701   -0.429005
H       2.043497   -0.158088    1.159845
END

linearscaling 100
excitations
 cdspectrum
 onlysinglet
 velocity
 lowest 10
end           

END INPUT
eor