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How the electronic density for single atoms can be calculated with PC GAMESS ?
Mikhail Altaisky
altaisky@jinr.ru
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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Tue Mar 15 '11 11:41am
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