## Firefly and PC GAMESS-related discussion club

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Re: spherical , spherical basis sets

Alex Granovsky
gran@classic.chem.msu.su

Hi,

Firefly uses projection technique to deal with spherical basis sets.
This means that spherical basis set functions are not constructed
explicitly but rather the entire space of allowed one-electron
basis functions (MOs) is restricted to be spanned by contaminant-
free MOs.

If you run check, you'll see:

TOTAL NUMBER OF SHELLS              =  130
TOTAL NUMBER OF BASIS FUNCTIONS     =  425
NUMBER OF ELECTRONS                 =   70
CHARGE OF MOLECULE                  =    0
STATE MULTIPLICITY                  =    1
NUMBER OF OCCUPIED ORBITALS (ALPHA) =   35
NUMBER OF OCCUPIED ORBITALS (BETA ) =   35
TOTAL NUMBER OF ATOMS               =   15
THE NUCLEAR REPULSION ENERGY IS      501.9167212859
CHECK SHOWS \$D5       GROUP SYNTAX IS OK
TOTAL NUMBER OF CONTAMINANTS DROPPED=   55

Note, the message like this one:

DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A'  = 295      A'' = 130

is always printed for Cartesian subspaces.

Hope this helps.

Kind regards,
Alex Granovsky

On Thu Feb 21 '13 3:27pm, Antonio Carlos Borin wrote
----------------------------------------------------
>Dear users,

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

>For that, I´ve 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 I´m doing something wrong. The number of basis sets obtained is:  A'  = 295  A'' = 130; this is wrong, because it is the same I´ve got withoud the keywords mentioned above.

>Could you, please, give a hint?

>Best,
>Antonio

>

Thu Feb 21 '13 6:29pm