Order of d and f functions in basis

Clicked A Few Times	12:17:05 AM PDT - Thu, Aug 22nd 2013 Hi Folks, is there any information available in which order d and f functions (both spherical and cartesian) are used in nwchem? Cheers Bob

Forum Vet	10:44:44 AM PDT - Thu, Aug 22nd 2013 Bob You can get this information by adding the following line to the scf input section print "basis labels" For example start h2o geometry autosym he 0 0 0 end basis spherical * library 6-31g** end scf print "basis labels" end task scf

Clicked A Few Times	12:25:09 PM PDT - Wed, Aug 28th 2013 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

Forum Vet	2:17:40 PM PDT - Wed, Aug 28th 2013 Bob Please have a look at the "SPHERICAL or CARTESIAN" section of the webpage http://nwchemgit.github.io/index.php/Release64:Basis

Clicked A Few Times	12:20:26 AM PDT - Fri, Aug 30th 2013 How could I have missed that? Sorry for bothering! BTW, is d_(z2-x2-y2) supposed to be d_(2z2-x2-y2)=d_(3z2-r2) in that table?

Forum Vet	10:00:06 AM PDT - Fri, Aug 30th 2013 r2= x2+ y2+z2 3z2 - r2= 3z2 -x2 -y2 -z2 = 2z2 -x2 -y2

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