[molpro-user] Spin-orbit coupling calculation problem

Alexander MITRUSHCHENKOV alexander.mitrushchenkov at u-pem.fr
Mon Jun 2 13:04:47 BST 2014


Dear Attila,

To let you know that bug was fixed and backported to 2012. You should 
probably wait for nightly built if you are using binaries; or wait for 
the next patch release if compiling from source; I also could send you 
the list of modications to make in source code if you are in a hurry.

Best wishes,

Alexander

Le 29/05/2014 11:39, Attila Bende a écrit :
> Dear Alexander,
>
> Thank you very much for your e-mail.
> I will wait till you will solve the bug.
> Good luck for it.
>
> With best wishes
> Attila
>
>
>
> 2014-05-28 14:08 GMT+03:00 Alexander Mitrushchenkov 
> <Alexander.Mitrushchenkov at u-pem.fr 
> <mailto:Alexander.Mitrushchenkov at u-pem.fr>>:
>
>
>     Dear Attila,
>
>     I reproduced the problem. This is definitely a bug; I'll make a
>     report and try to fix it quickly, will let you know.
>
>     Best,
>
>     Alexander
>
>
>     Le 27/05/2014 20:37, Attila Bende a écrit :
>>     Dear Molpro Users,
>>
>>     I would appreciate if somebody could help me in what I'm doing wrong:
>>     I try to calculate the spin-orbit coupling between singlet and
>>     triplet states at an intersystem-crossing point.
>>     Here is my input file:
>>
>>     Memory,700,m;
>>
>>     geomtyp=xyz
>>     SYMMETRY,NOSYM
>>     ORIENT,MASS
>>     ANGSTROM
>>     geometry={
>>      O          1.1727313361 -0.0000060445        2.2599820426
>>      C          0.1070479128 -0.0000000272 1.7139330822
>>     <tel:1.7139330822>
>>      C         -1.1675952476 0.0000036053        2.5308068904
>>     <tel:5308068904>
>>      H         -1.7677152159        0.8765733429 <tel:8765733429>
>>     2.3120433520
>>      H         -0.9042536227 <tel:9042536227> 0.0000005087       
>>     3.5773945099
>>      H         -1.7677222679       -0.8765604729 <tel:8765604729>
>>     2.3120401966
>>      C          0.0164828379 0.0000016090        0.2524869381
>>     <tel:2524869381>
>>      C         -1.2224363908 -0.0000003595       -0.4647798164
>>      C         -1.2556771576 -0.0000026876       -1.9004655122
>>     <tel:1.9004655122>
>>      C         -0.0604785123 -0.0000020186       -2.6388662855
>>      C          1.1731820005 0.0000020289       -1.9468770443
>>      C 1.2342473202 <tel:1.2342473202> 0.0000046403       -0.5263453059
>>      H         -2.1524242222 0.0000003221        0.0658384724
>>      H         -2.2054435134 <tel:2054435134> -0.0000055948      
>>     -2.3972671705
>>      H         -0.0792923731 -0.0000042293       -3.7100063860
>>      H          2.0911498635 0.0000038609       -2.5024525492
>>     <tel:5024525492>
>>      H          2.1749671845 0.0000072894       -0.0190116124
>>     }
>>     basis=def2-tzvp
>>     {hf;wf,64,1,0}
>>     {multi;occ,35;closed,27;wf,64,1,0;state,2;wf,64,1,2;state,2;rotate,35.1,37.1,0;rotate,27.1,28.1,0;maxiter,25}
>>     {ci;wf,64,1,0;save,3010.1;state,2;noexc}
>>     {ci;wf,64,1,2;save,3012.1;state,2;noexc}
>>     lsint
>>     {ci;hlsmat,ls,3010.1,3012.1}
>>
>>     and I got the following error message:
>>
>>     1PROGRAM * CI (Multireference internally contracted CI)    
>>     Authors: H.-J. Werner, P.J. Knowles, 1987
>>
>>
>>        ******************************
>>        *** Spin-orbit calculation ***
>>        ******************************
>>
>>
>>        Spin-orbit matrix elements
>>        ==========================
>>
>>
>>      Preparing effective Fock matrices
>>      Total X Y Z Fock matrices evaluated: 3    3    3
>>
>>      Wavefunction restored from record  3010.1 Symmetry=1  S= 0.0 
>>     NSTATE=2
>>      ====>>> Error: both KET and BRA geometries differ from current:
>>     not allowed
>>
>>      GLOBAL ERROR fehler on processor   0
>>
>>
>>     Thank you very much in advance for your help.
>>     All the best
>>     Attila
>>
>>
>>     -- 
>>     Dr. Bende Attila (PhD)
>>     Senior Researcher I
>>
>>     ***********************************************************************
>>     National Institute of R&D of Isotopic and Molecular Technology
>>     Str. Donath nr.65-103, C.P.700
>>     Cluj-Napoca, R-400293, Romania
>>     Phone:+40-264-584037, ext. 194
>>     <tel:%2B40-264-584037%2C%20ext.%20194>, Fax: +40-264-420042
>>     <tel:%2B40-264-420042>
>>     e-mail: bende at itim-cj.ro <mailto:bende at itim-cj.ro>,
>>     attlbende at yahoo.co.uk <mailto:attlbende at yahoo.co.uk>
>>     Web: http://www.itim-cj.ro/~bende/index.html
>>     <http://www.itim-cj.ro/%7Ebende/index.html>
>>     http://www.researcherid.com/rid/A-6539-2008
>>     ***********************************************************************
>>
>>
>>
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>
>
>     -- 
>     Dr. Alexander Mitrushchenkov, IGR
>     Laboratoire de Modélisation et Simulation Multi Echelle
>     UMR 8208 CNRS
>     Université Paris-Est Marne-la-Vallée
>     5 Bd Descartes
>     77454 Marne la Vallée, Cedex 2, France
>
>     Phone:    +33(0)160957316
>     Fax:      +33(0)160957320
>     e-mail:Alexander.Mitrushchenkov at u-pem.fr  <mailto:Alexander.Mitrushchenkov at u-pem.fr>
>
>
>     _______________________________________________
>     Molpro-user mailing list
>     Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
>     http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
>
> -- 
> Dr. Bende Attila (PhD)
> Senior Researcher I
>
> ***********************************************************************
> National Institute of R&D of Isotopic and Molecular Technology
> Str. Donath nr.65-103, C.P.700
> Cluj-Napoca, R-400293, Romania
> Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
> e-mail: bende at itim-cj.ro <mailto:bende at itim-cj.ro>, 
> attlbende at yahoo.co.uk <mailto:attlbende at yahoo.co.uk>
> Web: http://www.itim-cj.ro/~bende/index.html 
> <http://www.itim-cj.ro/%7Ebende/index.html>
> http://www.researcherid.com/rid/A-6539-2008
> ***********************************************************************

-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr

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