# 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).
TITLE dimethyloxirane excitations + CD
results will be physically meaningless due to small basis set.
purpose of this job is to provide a test case for the CD implementation
gga becke perdew
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
mv TAPE21 DMO.t21