seward and SO : iSO.gt.nMamn


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Posted by Nadia Ben Amor on March 29, 2007 at 15:56:46:

Hi everybody,

I encountered some problems with the seward code when I try to use ANO-RCC basis sets in order to calculate SO couplings.
I think it would come from a too large dimension.

I used molcas6.0 version. The system is rather large : 89 atoms, 280 electrons and 543 basis functions.
I add the Douglas Kroll and AMFI keys in the input.

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The seward error message is "iSO.gt.nMamn"
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When I decrease the number of atoms, it's OK.
Is there a solution ?
Thanks for your help !

Nadia Ben Amor


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