[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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