Posted by mingwei on October 11, 2005 at 09:48:30:
Hello,
I want to get the radiation lifetime between two states of BrCl. But when I use the VIBROT prgrame of molcas ver5.4, I encounter such error message:
In VIBINP. IOBS= 1
TITOBS just read:
Dipole Moment
VIBINP Error: UMIN.ne.UMINX
UMIN,UMINX:****************
VIBINP: Irrecoverable errors.
Transition calculation, but data on the
two VibWvs files are not compatible.
Why does such errors occur?
The following is my input filesF
************************************************************************
* Purpose: calculation of radiation lifetime of 3pai1 to 1sigma0+
* Molecule: BrCl
* Ground state, 1Sigma0+
&VIBROT &END
RoVibrational spectrum
Title
brcl 1sigma0+
Atoms
0 Br 0 Cl
Potential
2.999 -3065.40444496
3.188 -3065.52810286
3.3769 -3065.60427734
3.5659 -3065.64916229
3.6604 -3065.66313353
3.7549 -3065.67312637
3.8494 -3065.68046805
3.9439 -3065.68443066
4.0383 -3065.68622640
4.1328 -3065.68630067
4.2273 -3065.68502016
4.3218 -3065.68269819
4.4163 -3065.67958753
4.5108 -3065.67590222
4.6053 -3065.67182164
4.6997 -3065.66750938
4.7942 -3065.66306282
4.8887 -3065.65859753
4.9832 -3065.65419775
5.0777 -3065.64993137
5.1722 -3065.64585180
5.2667 -3065.64199959
5.3612 -3065.63840382
5.4556 -3065.63508337
5.5501 -3065.63204825
5.6446 -3065.62930066
5.8336 -3065.62464549
6.0226 -3065.62102662
6.2115 -3065.61830507
6.4005 -3065.61630334
6.5895 -3065.61492294
6.7784 -3065.61399067
6.9674 -3065.61335927
7.1564 -3065.61291633
7.3454 -3065.61258788
7.5343 -3065.61233202
7.9123 -3065.61195750
8.2902 -3065.61172254
8.6682 -3065.61154646
9.0461 -3065.61140529
9.4241 -3065.61132063
9.802 -3065.61126097
10.274 -3065.61120932
10.747 -3065.61115204
11.219 -3065.61110860
11.692 -3065.61108858
12.637 -3065.61105755
13.581 -3065.61103615
14.526 -3065.61127383
Grid
450
Range
3.5 13.50
Vibrations
3
Rotations
0 3
Orbital
0
Scale
Step
0.0001
End of input
! cp $Project.VibWvs $Project.VibWvs_GS
* Purpose: calculation of radiation lifetime of 3pai1 to 1sigma0+
* Molecule: BrCl
* Excited state, 3pai1
&VIBROT &END
RoVibrational spectrum
Title
brcl 3pai1
Atoms
0 Br 0 Cl
Potential
2.9990 -3065.19896
3.1880 -3065.329674
3.3769 -3065.426768
3.5659 -3065.494741
3.6604 -3065.520323
3.7549 -3065.541914
3.8494 -3065.560767
3.9439 -3065.574886
4.0383 -3065.586258
4.1328 -3065.595298
4.2273 -3065.60241
4.3218 -3065.607854
4.4163 -3065.611937
4.5108 -3065.614893
4.6053 -3065.616944
4.6997 -3065.618566
4.7942 -3065.619313
4.8887 -3065.619613
4.9832 -3065.619582
5.0777 -3065.619313
5.1722 -3065.618885
5.2667 -3065.618356
5.3612 -3065.617773
5.4556 -3065.617176
5.5501 -3065.616588
5.6446 -3065.616028
5.8336 -3065.615021
6.0226 -3065.614192
6.2115 -3065.613545
6.4005 -3065.61303
6.5895 -3065.612675
6.7784 -3065.612406
6.9674 -3065.612201
7.1564 -3065.61205
7.3454 -3065.611946
7.5343 -3065.611873
7.9123 -3065.611741
8.2902 -3065.611636
8.6682 -3065.611522
9.0461 -3065.611376
9.4241 -3065.611299
9.8020 -3065.611239
10.274 -3065.61118
10.747 -3065.611144
11.219 -3065.611103
11.692 -3065.611071
12.637 -3065.611034
13.581 -3065.611012
14.526 -3065.611226
Grid
450
Range
4.35 13.5
Vibrations
3
Rotations
0 3
Orbital
0
Scale
Step
0.0001
End of input
! cp $Project.VibWvs $Project.VibWvs_XS
! ln -s $Project.VibWvs_GS VIBWVS1
! ln -s $Project.VibWvs_XS VIBWVS2
&VIBROT &END
Transition moments
Observable
Dipole Moment
2.999 0.16775
3.188 0.080730
3.3769 0.069992
3.5659 0.065218
3.6604 0.059960
3.7549 0.054184
3.8494 0.050154
3.9439 0.045592
4.0383 0.041280
4.1328 0.037292
4.2273 0.038802
4.3218 0.035688
4.4163 0.032584
4.5108 0.029554
4.6053 0.026612
4.6997 0.023674
4.7942 0.020908
4.8887 0.018238
4.9832 0.015670
5.0777 0.013202
5.1722 0.010844
5.2667 0.008604
5.3612 0.006496
5.4556 0.004534
5.5501 0.002738
5.6446 0.001126
5.8336 0.001494
6.0226 0.003258
6.2115 0.004204
6.4005 0.003942
6.5895 0.003598
6.7784 0.003168
6.9674 0.002432
7.1564 0.001374
7.3454 0.000136
7.5343 0.001600
7.9123 0.002600
8.2902 0.001016
8.6682 0.000692
9.0461 0.002130
9.4241 0.001652
9.802 0.001224
10.274 0.000890
10.747 0.000984
11.219 0.000910
11.692 0.000896
12.637 0.000616
13.581 0.000494
14.526 0.000036
End of Input
Thank you very much!