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*-------------------------------------------------------------------------------
* Molecule: H2
* Basis: -
* Symmetry: -
* Features tested: VIBROT
* Responsible person: P.-O. Widmark 041227
* Comments: Test of VIBROT, spectroscopic constants and trans. mom.
*-------------------------------------------------------------------------------
* Ground state, ^1Sigma_g+ (spectroscopic units)
*-------------------------------------------------------------------------------
&VIBROT
RoVibrational spectrum
Title = H2 1Sg+ (spectroscopic units)
Atoms = 0 H 0 H
Potential
0.4233417991952784 -223560.5452917840
0.5291772489940979 -246545.0303080266
0.5820949738935077 -252161.7065226864
0.6350126987929174 -255439.1694568950
0.6879304236923273 -257075.3967184710
0.7408481485917370 -257550.2147172519
0.7937658734911469 -257200.7606271270
0.8466835983905567 -256268.3533880202
0.8996013232899664 -254928.5024720499
0.9525190481893763 -253310.5640313918
1.0054367730887860 -251510.9071813326
1.0583544979881960 -249601.9124601000
1.1112722228876060 -247638.2817244752
1.1641899477870150 -245661.5110427523
1.2700253975858350 -241787.2175787069
1.4816962971834740 -234849.6267191532
1.6933671967811130 -229417.8271538202
1.9050380963787530 -225549.0973716453
2.1167089959763920 -223014.0578525766
2.6458862449704900 -220281.0390487701
3.1750634939645880 -219644.2268255862
5.2917724899409790 -219468.1708616391
DistUnit = ANGSTROM
EnerUnit = CM-1
Grid = 450
Range = 0.4 5.0
Vibrations = 3
Rotations = 0 3
Orbital = 0
Scale
*-------------------------------------------------------------------------------
* Ground state, 1Sg+ (default units)
*-------------------------------------------------------------------------------
&VIBROT
RoVibrational spectrum
Title = H2 ^1Sigma_g+
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
DistUnit = BOHR
EnerUnit = HARTREE
Grid = 450
Range = 0.4 5.0
Vibrations = 3
Rotations = 0 3
Orbital = 0
Scale
*---
>>COPY $Project.VibWvs $Project.VibWvs_GS
*-------------------------------------------------------------------------------
* Excited state, ^1Pi_u (default units)
*-------------------------------------------------------------------------------
&VIBROT
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
Scale
*---
>>COPY $Project.VibWvs $Project.VibWvs_XS
*-------------------------------------------------------------------------------
>>COPY $Project.VibWvs_GS VIBWVS1
>>COPY $Project.VibWvs_XS VIBWVS2
*-------------------------------------------------------------------------------
* Transition moments (default units)
*-------------------------------------------------------------------------------
&VIBROT
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
*-------------------------------------------------------------------------------
* Check transition moments
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.10-257-g3f64bb863
* Linux cedar5.cedar.computecanada.ca 3.10.0-1160.53.1.el7.x86_64 #1 SMP Fri Jan 14 13:59:45 UTC 2022 x86_64 GNU/Linux
* Sun Dec 18 21:56:09 2022
*
#>> 1
#> VIBROT_SPECTC="23070.119530335731"/2
#>> 2
#> VIBROT_SPECTC="23070.121186095137"/2
#>> 3
#> VIBROT_SPECTC="13157.186971543833"/2
#>> 4
#> VIBROT_VIBTRM="0.963221285781"/6
>>EOF
|
