Cartesian gaussian funcations and pure spherical harmonics
Clicked A Few Times
4:42:04 AM PDT - Mon, Jul 22nd 2013
Hi,

The NWChem codes express the MO in terms of the Cartessian gaussian functions.Now I'm extracting the MOs out and want to convert it to express in terms of the pure spherical harmonics. The f Cartessian gaussian function has 10 components, which can be reduced to 7 pure f spherical harmonics and 3 pure p spherical harmonics. The problem is how to know the conversion matrix of them (the 10 by 10 matrix).
Does anyone meet this kind of problem before and can offer some links or reading materials.

Thanks,

Forum Vet
10:57:20 AM PDT - Mon, Jul 22nd 2013
You can see the expression used in the following routines

1) evaluation of angular part of function in spherical harmonics
eval_angular() in the file $NWCHEM_TOP/src/nwdft/xc/xc_eval_basis.F

2) as far as the integrals code is concerned, the directory
$NWCHEM_TOP/src/NWints/auxil has a few routines for the conversion
between spherical and cartesian


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