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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, 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?

>Best,
>Antonio

>


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