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Re^2: How the electronic density for single atoms can be calculated with PC GAMESS ?

Mikhail Altaisky

Thanks! I'm looking basically for decomposition coefficients of the found orbitals in the known basis (STO or other). Graphics itself works perfectly in gopenmol. Regards, Mikhail

On Tue Mar 15 '11 7:06pm, Solntsev Pasha wrote
>Did you look AIMPAC program? With Firefly you can create *.wfn file needed by extreme program from aimpac package to generate electron density. I found some problems with the programs (source code) but now they work fine.

>Best, Pavel.
>On Tue Mar 15 '11 11:41am, Mikhail Altaisky wrote
>>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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