Supplementary Material

Input and outputs files for the examples described in the manual

It is explained in the manual how to start a VCD and a ROA calculation for methyloxirane with DALTON and Gaussian. These input and output files can be found on this page.

DALTON

Calculations are performed at the TDHF/aug-cc-pVDZ level of theory. The wavelength of the incident light (for ROA) is 532 nm.

• The MOLECULE.INP file (material/meox_TDHF_aug-cc-pVDZ.mol)

  BASIS
  aug-cc-pVDZ
  IR/VCD or Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ.
  
      3  0 0
          8.    1
  O001     1.5630190700    -1.4919311500    -0.4586081280
          6.    3
  C002     1.9748884300     1.1626484500    -0.1140354640
  C003    -0.2874670230    -0.0708704833     0.9244351870
  C004    -2.8563172900     0.1898548070    -0.2810475700
          1.    6
  H005     3.5434102100     1.6630858600     1.1260406200
  H006     1.8110207300     2.3089808700    -1.8197646300
  H007    -0.2942170890    -0.4821221340     2.9482978600
  H008    -2.6758333600     0.6359511330    -2.2929615100
  H009    -3.9476758400     1.6940521500     0.6363955700
  H010    -3.9274819400    -1.5742953400    -0.1052557970
  

• The DALTON.HES file (compressed tarball)

• The DALTON.INP file for VCD (material/prop_vcd.dal)

  **DALTON INPUT
  .RUN PROPERTIES
  .PRINT
     1
  **WAVE FUNCTIONS
  .HF
  *ORBITAL INPUT
  .AO DELETE
  1.0D-07
  **PROPERTIES
  .VCD
  .VIBANA
  *VIBANA
  .HESFIL
  *END OF INPUT
  

• The DALTON.INP file for ROA (material/prop_roa.dal)

  **DALTON INPUT
  .RUN PROPERTIES
  .WALK
  .MAX IT
      200
  .PRINT
      1
  *WALK
  .NUMERI
  .DISPLACEMENT
      0.001
  **WAVE FUNCTIONS
  .HF
  *ORBITAL INPUT
  .AO DELETE
      1.0D-07
  **START
  .VROA
  *ABALNR
  .THRESH
      1.0D-08
  .FREQUE
      1
      0.08564539532
  **EACH STEP
  .VROA
  *ABALNR
  .THRESH
      1.0D-08
  .FREQUE
      1
      0.08564539532
  **PROPERTIES
  .VROA
  .RAMAN
  .VIBANA
  *RESPON
  .THRESH
      1.0D-06
  *ABALNR
  .THRESH
      1.0D-08
  .FREQUE
      1
      0.08564539532
  *VIBANA
  .HESFIL
  **END OF DALTON INPUT
  

Save the outputs of DALTON 2.0 of the VCD and ROA calculation.

Gaussian

Calculations are performed at the B3PW91/aug-cc-pVDZ level of theory. The wavelength of the incident light (for ROA) is 532 nm.

• The input file for VCD (material/meox_B3PW91_aug-cc-pVDZ_vcd.in):

  %chk=meox_B3PW91_aug-cc-pVDZ_vcd.chk
  # B3PW91/aug-cc-pVDZ FREQ=VCD
  
  IR/VCD for methyloxirane @ B3PW91/aug-cc-pVDZ.
  
  0 1
  8         0.828380   -0.788115   -0.242337
  6         1.042544    0.616188   -0.058552
  6        -0.154398   -0.037430    0.484776
  6        -1.509186    0.099297   -0.148636
  1         1.873345    0.875371    0.603777
  1         0.956724    1.219018   -0.967605
  1        -0.153869   -0.258729    1.558402
  1        -1.417145    0.322465   -1.219305
  1        -2.075814    0.909146    0.333843
  1        -2.084044   -0.830679   -0.035946
  
  

• The input file for ROA (material/meox_B3PW91_aug-cc-pVDZ_roa.in):

  %chk=meox_B3PW91_aug-cc-pVDZ_roa.chk
  # B3PW91/aug-cc-pVDZ FREQ=ROA CPHF=RDFREQ
  
  Raman/ROA for methyloxirane @ B3PW91/aug-cc-pVDZ.
  Wavelength of the incident light is 532 nm.
  
  0 1
  8         0.828380   -0.788115   -0.242337
  6         1.042544    0.616188   -0.058552
  6        -0.154398   -0.037430    0.484776
  6        -1.509186    0.099297   -0.148636
  1         1.873345    0.875371    0.603777
  1         0.956724    1.219018   -0.967605
  1        -0.153869   -0.258729    1.558402
  1        -1.417145    0.322465   -1.219305
  1        -2.075814    0.909146    0.333843
  1        -2.084044   -0.830679   -0.035946
  
  532nm
  
  

Save the produced formatted checkpoint files of Gaussian 03 Rev. C.01 of the VCD and ROA calculation.