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********************************************************************************
* Author = Ignacio Fdez. Galván
* Date = Uppsala, July 2016
* Description = Full coverage test for the VIBROT program
* Type = core
********************************************************************************
>>> COPY dip0.txt .
>>> COPY pot0.txt .
********************************************************************************
* Ground state
********************************************************************************
&VIBROT
RoVibrational spectrum
Title = LiD, ground state
Atoms = 7 Li 0 D
Potential = pot0.txt
Observable = dip0.txt
Grid = 450
Range = 1.0 6.0
Orbital = 0
Vibrational = 10
Rotational = 0 3
Step = 0.001
Temperature = 500
>>> COPY $Project.VibWvs $Project.VibWvs_GS
********************************************************************************
* Excited state
********************************************************************************
&VIBROT
RoVibrational spectrum
Title = LiD, excited state
Atoms = 0 Li -2 D
2.01410177812
Potential
0.6 -7.29858432
0.8 -7.61186248
0.9 -7.69846649
1.0 -7.75781130
1.1 -7.79866200
1.2 -7.82696979
1.3 -7.84675458
1.4 -7.86071357
1.5 -7.87064915
1.6 -7.87776702
1.7 -7.88287939
1.8 -7.88653997
1.9 -7.88913186
2.0 -7.89092400
2.1 -7.89210724
2.2 -7.89281768
2.4 -7.89317787
2.8 -7.89092164
3.2 -7.88573281
3.6 -7.87895928
4.0 -7.87250379
4.5 -7.86655421
5.0 -7.86301904
5.5 -7.86113977
6.0 -7.86020154
8.0 -7.85939797
10.0 -7.85936354
Plot
0.5 10.0 0.1
Grid = 450
Range = 1.0 6.0
Orbital = 1
Vibrational = 2
Rotational = 1 4
Scale
PrWF
>>> COPY $Project.VibWvs $Project.VibWvs_XS
>>> COPY $Project.VibWvs_GS VIBWVS1
>>> COPY $Project.VibWvs_XS VIBWVS2
********************************************************************************
* Transition moments
********************************************************************************
&VIBROT
Transition moments
Observable = Transition dipole
0.6 0.443994088
0.8 0.331176571
0.9 0.331815934
1.0 0.343940315
1.1 0.359333237
1.2 0.374519253
1.3 0.388458843
1.4 0.401267045
1.5 0.413529757
1.6 0.425962351
1.7 0.439258958
1.8 0.454039938
1.9 0.470843346
2.0 0.490129850
2.1 0.512284698
2.2 0.537607800
2.4 0.598356312
2.8 0.752413745
3.2 0.894606697
3.6 0.958763338
4.0 0.963601744
4.5 0.948665949
5.0 0.936671754
5.5 0.930166187
6.0 0.927036213
8.0 0.924602571
10.0 0.924529039
Plot
0.0 10.0 0.1
NoSpectroscopic
Asymptotic = 0.06786478
AllRot
>>> FILE pot0.txt
0.6 -7.39444211
0.8 -7.72477438
0.9 -7.81784474
1.0 -7.88129784
1.1 -7.92417688
1.2 -7.95284156
1.3 -7.97166081
1.4 -7.98359567
1.5 -7.99065113
1.6 -7.99419993
1.7 -7.99520141
1.8 -7.99434377
1.9 -7.99213439
2.0 -7.98895705
2.1 -7.98510844
2.2 -7.98082214
2.4 -7.97164681
2.8 -7.95421971
3.2 -7.94147448
3.6 -7.93409635
4.0 -7.93041991
4.5 -7.92843589
5.0 -7.92768187
5.5 -7.92739688
6.0 -7.92728986
8.0 -7.92722808
10.0 -7.92722704
>>> EOF
>>> FILE dip0.txt
Dipole moment
0.6 5.2995
0.8 5.3146
0.9 5.3560
1.0 5.4335
1.1 5.5281
1.2 5.6252
1.3 5.7159
1.4 5.7959
1.5 5.8639
1.6 5.9198
1.7 5.9642
1.8 5.9971
1.9 6.0179
2.0 6.0252
2.1 6.0162
2.2 5.9874
2.4 5.8511
2.8 5.1231
3.2 3.7445
3.6 2.2611
4.0 1.2181
4.5 0.5294
5.0 0.2250
5.5 0.0945
6.0 0.0393
8.0 0.0010
10.0 0.0000
>>> EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-708-gb8344319
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Mon Jan 25 13:28:00 2021
*
#>> 1
#> VIBROT_SPECTC="77347.493519525771"/2
#>> 2
#> VIBROT_SPECTC="2131.408260903514"/2
#>> 3
#> VIBROT_VIBTRM="1.034958067493"/6
>>EOF
|
