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*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: H2
* Basis: -
* Symmetry: -
* Features tested: VIBROT
* Responsible person: B. O. Roos 041227
* Comments: Test of VIBROT, spectroscopic constants and trans. mom.
*-------------------------------------------------------------------------------
* Ground state, 1Sg+
*-------------------------------------------------------------------------------
 &VIBROT &END
RoVibrational spectrum
Title
 H2 1Sg+
Atoms
0 H 0 H
Potential
0.800 -1.01861680
1.000 -1.12334182
1.100 -1.14893328
1.200 -1.16386650
1.300 -1.17132170
1.400 -1.17348513
1.500 -1.17189290
1.600 -1.16764454
1.700 -1.16153973
1.800 -1.15416786
1.900 -1.14596802
2.000 -1.13727000
2.100 -1.12832304
2.200 -1.11931621
2.400 -1.10166363
2.800 -1.07005364
3.200 -1.04530454
3.600 -1.02767731
4.000 -1.01612682
5.000 -1.00367427
6.000 -1.00077274
10.00 -0.99997057
Grid
450
Range
0.4 5.0
Vibrations
3
Rotations
0 3
Orbital
0
End of input
*---
>>COPY $Project.VibWvs $Project.VibWvs_GS
*-------------------------------------------------------------------------------
* Check ground state
*-------------------------------------------------------------------------------
 &VIBROT &END
RoVibrational spectrum
Title
 H2 1Pu
Atoms
0 H 0 H
Potential
0.800 -0.42551985
1.000 -0.57191384
1.100 -0.61602598
1.200 -0.64805116
1.300 -0.67126306
1.400 -0.68794049
1.500 -0.69970706
1.600 -0.70774314
1.700 -0.71292179
1.800 -0.71589877
1.900 -0.71717290
2.000 -0.71712800
2.100 -0.71606216
2.200 -0.71420874
2.400 -0.70883728
2.800 -0.69461676
3.200 -0.67921291
3.600 -0.66464735
4.000 -0.65175468
5.000 -0.62788932
6.000 -0.61403297
10.00 -0.59852060
Grid
450
Range
0.4 5.0
Vibrations
3
Rotations
1 4
Orbital
1
End of input
*---
>>COPY $Project.VibWvs $Project.VibWvs_XS
*-------------------------------------------------------------------------------
* Check excited state
*-------------------------------------------------------------------------------
>>LINK $Project.VibWvs_GS VIBWVS1
>>LINK $Project.VibWvs_XS VIBWVS2
*-------------------------------------------------------------------------------
 &VIBROT &END
Transition moments
Observable
Dipole Moment
0.800 0.57938359
1.000 0.62852037
1.100 0.65216622
1.200 0.67506184
1.300 0.69709869
1.400 0.71821433
1.500 0.73833904
1.600 0.75741713
1.700 0.77538706
1.800 0.79219774
1.900 0.80778988
2.000 0.82211035
2.100 0.83510594
2.200 0.84672733
2.400 0.86565481
2.800 0.88532063
3.200 0.88056207
3.600 0.85474708
4.000 0.81515210
5.000 0.70549066
6.000 0.62103112
10.00 0.46501146
End of Input
*-------------------------------------------------------------------------------
* Check excited state
*-------------------------------------------------------------------------------