SPHERICAL BASIS SETS IN PC GAMESS/Firefly Starting from the version 6.5 RC9, the full support of pure spherical basis sets has been implemented in the PC GAMESS. The related keywords are: $contrl d5=.false.(default)/.true. $end and $d5 d5=.true.(default)/.false. f7=.true.(default)/.false. g9=.true.(default)/.false. $end If d5 flag is set to .true. in the $contrl group, the contents of the related $d5 input group is read in and parsed. The default values of d5, f7, and g9 keywords of the $d5 group are all .true., i.e., to use pure spherical d, f, and g functions. The $d5 group has no effect if d5 flag of the $contrl group is not set, which is the default settings. Thus if you prefer to use cartesian basis set, you shouldn't do anything special. If you want to use pure spherical basis, set $contrl d5=.t. $end. If you like to use cartesian d functions but spherical f and g harmonics, you should specify: $contrl d5=.t. $end $d5 d5=.f. $end Note that the current implementation of d5 option is not compatible with non-standard molecular input frames (custom orientations of axes).

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Last updated: March 18, 2009