Parameter N1 for COSCI

[Maksim Shundalau]

Dear Dirac experts,

I'm trying to calculate PDMs and TDMs for doublet states of a diatomic molecule using COSCI. I need to calculate these properties for more than 12*2 states, but parameter N1 is limited by only 24, and I have the error message:

 ** DIMENSION BOUND EXCEEDED :                         **
 Change     N1 to:           26
 ** ERROR OCCURRED AT                                 P.READIN
 **
 ** PARAMETER TO BE CHANGED :                             N1
 **
 ** TO AT LEAST         26                             **
 **

  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---                      

Where can I find parameter N1 to change it? 

Thanks in advance,

Maksim.

[Hans Jørgen Aagaard Jensen]

N1 for COSCI is in src/dirrci/goscom.h

 

Hans Jørgen.

 

Fra: <dirac...@googlegroups.com> på vegne af Maksim Shundalau <m.shu...@gmail.com>
Svar til: "dirac...@googlegroups.com" <dirac...@googlegroups.com>
Dato: tirsdag den 11. april 2023 kl. 10.39
Til: dirac-users <dirac...@googlegroups.com>
Emne: [dirac-users] Parameter N1 for COSCI

 

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[Maksim Shundalau]

Dear Hans,

Thank you so much. Is it necessary to recompile Dirac after changing the parameter?

Yours,

Maksim.

вторник, 11 апреля 2023 г. в 12:09:29 UTC+3, h...@sdu.dk:

[Hans Jørgen Aagaard Jensen]

Yes, it is necessary to recompile

 

Br Hans Jørgen.

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[Maksim Shundalau]

Dear Hans, 

Thank you so much.

Yours,

Maksim.

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