[molpro-user] 5d basis function definitions
Papp Attila
pappati at phys.unideb.hu
Mon Mar 22 11:08:13 GMT 2010
Quoting Will Glover <will_glover at yahoo.com>:
Hi Will
The d type orbitals correspond to the spherical harminics with l=2. In
order to get real functions from this complex functions, we can use
linear combinations of them:
Y(m=-1)+Y(m=1)--> d1+ ( that is just the sum of the spherical
harmonics with |m|=1)
Y(m=-1)-Y(m=1)--> d1- ( that is just the differnce of the |m|=1 )
Y(m=-2)+Y(m=2)--> d2+ ( that is just the sum of the spherical
harmonics with m=|2|)
Y(m=-2)-Y(m=2)--> d2- ( that is just the differnce of the |m|=2 )
Y(m=0)--> d0 (It's already real)
This is the MOLPRO convention for the D orbitals.
Re your question:
d(zz) = d0
d(yz)=d1+
d(xz)=d1-
d(xy)=d2-
d(xx-yy)=d2+
You can find a more precise descripton about the real spherical harmonics:
http://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics_with_l_.3D_2
regards
~Attila
> Hi all,
> Apologies if this is a trivial question - I searched the manual and
> web to no avail. Could someone translate MolPro's 5d basis types:
> d0, d2-, d1+, d2+, d1- into dxy, dyz, dxz, dx2y2, dz2 for me please?
>
> Many thanks,
> --
> Will
>
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.
More information about the Molpro-user
mailing list