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

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

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
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>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.
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>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?

Thu Mar 24 '11 11:14am

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