Ceilidh ... What does the "d5=1" option do?

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What does the "d5=1" option do?

Hi,
i have some questions and the small report on results of "d5=1" option' use in $Contrl. Please, comment on my message.
I) First, give me, please, some parts of outputs with a "d5=1" option and without it. I don't find a difference between these cases in my outputs.
II) I tried to calculate the M+ cation energies (M - Na, K, Cs) in basis set mini with ndfunc=1 (2, 3) and nffunc=1 extension. Results have seemed to me rather strange and I've made some more simple tests. My conclusions consist in the following (all results relate to HF / basis mini with some extensions only):

1) if even one atom of system has occupied f-AO, energy of calculations with a "d5=1" option and without it strongly differ (for example, energies of Cs+ cation or complexes with Cs+). It is true regardless of there is "nffunc=1" option in basis mini extension or it is not present.

2) if "nffunc=1" option is present in $Contrl then energies of Na+ cation will be still different for runs with an "d5=1" option and without it. It is clear because an "nffunc=1" option adds to Na+ basis set f-type polarization functions. This option is not applied to potassium and energies of K+ cation in runs with and without "d5=1" are equal. (Apropos, why it is impossible to add f-function to potassium basis?)
Please, explain to me, what a "d5=1" option does?! Some pair of my outputs (with and without "d5=1") are applied.
Thanks!

PS. I didn't test option "d5=.t.".

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Sat Oct 31 '09 3:33pm

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