If the Firefly folder has not been cleaned of temporary files after a previous MCSCF calculation, the configurations completely lost triplets. And if the folder clean and repeat the calculation triplets appear (p1_pt75mca.rar). Now I could not reproduce it. But there were problems with convergence, if the folder has not been cleaned (p1_pt45mca.rar). The second time I could not reproduce it too.
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Sat Feb 26 '11 9:02pm![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
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