Supplementary material
Input files and results for the examples described in the manual
It is explained in section 4.2 of the manual
how to request a VCD and a ROA calculation for methyloxirane with DALTON and
Gaussian. The input files as well as the results of the calculations 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 input file (save)
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 HESSIAN input file
(save the compressed tarball of DALTON.HES)
-
The DALTON input file for VCD (save)
**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 input file for ROA (save)
**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 (save)
%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 (save)
%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.
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