On 05/07/2015 04:25 PM, Xu Wenhu wrote:
-----------------------------------------------------------------------
!!! Dummy `projections' block for guiding centers !!!
! guiding_centres = .true.
begin projections
1:s
1:s
...
end projections
-----------------------------------------------------------------------
Does it do any good or harm if I change the orbital labels 's' to,
say, 'dxy', 'dxz', 'dyz', to be consistent
with those in 'case.inwf'?
No. They are not actually used.
I notice the comment line so I guess perhaps this part is only for
the 'guiding' purpose and the orbital information is not used
anyway?
Precisely.
Elias
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
