| 12:25:09 PM PDT - Wed, Aug 28th 2013 |
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Thanks a lot. I am still a bit confused about the difference in d functions:
In cartesians, there are 6 functions (xx,yy,zz,xz,xy,yz) . I want to post-process the molecular orbitals etc. in another code that uses 5 d-functions (xy,zx,yz,3z2-r2,x2-y2). When I convert them, I need an additional linear combination (x2+y2+z2). Using spherical d-functions in NWChem, there are only 5 but they are labeled according to the output of 'print basis labels' as -2,-1,0,1,2. Are those by chance related to the ones I need?
Cheers,
Bob
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