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spherical , spherical basis sets

Antonio Carlos Borin

Dear users,

I want to use pure spherical d, f, and g functions in my calculations.

For that, Ive included the keyword d5=.t. in $contrl, besides the command line

$d5 d5=.true. f7=.true g9=.true. $end

The input is attached.

It seems that Im doing something wrong. The number of basis sets obtained is: A' = 295 A'' = 130; this is wrong, because it is the same Ive got withoud the keywords mentioned above.

Could you, please, give a hint?


This message contains the 17 kb attachment
[ adenine-cc-pVTZ-rhf-5d.inp ] input for spherical harmonics

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