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Re: How the electronic density for single atoms can be calculated with PC GAMESS ?

Alex Granovsky
gran@classic.chem.msu.su


Hi,

seems very likely that Multiwfn can do what you need
http://multiwfn.codeplex.com/

Regards,
Alex Granovsky

On Tue Mar 15 '11 11:41am, Mikhail Altaisky wrote
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>I'd be thankful if anybody tells me how to estimate electronic density of isolated atoms with PC GAMESS as a function of radius only rho = rho(r)? For molecules this is easily taken from PUNCH file using CUBE, with the density of orbitals printed in cartesian coordinates. For the scattering problems the density is needed as a function of radius only. May be something can be extracted from $VEC group? How?


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