seward and SO : iSO.gt.nMamn

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

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