## Firefly and PC GAMESS-related discussion club

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** Re: spherical , spherical basis sets **
Alex Granovsky

gran@classic.chem.msu.su

Hi,Your input is Ok.

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

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