Convert NWChem output to GAMESS

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5:38:24 AM PDT - Fri, Sep 2nd 2011
Hi everybody, I would need to convert NWChem output to GAMESS input. To be more precise, I need to restart a calculation with GAMESS from the Molecular Orbitals that I had got from a previous NWChem DFT calculation. Is there an easy way to do that? Thank you very much Alessandro Chiesa IAS - Institute for Advanced Simulations IFF, Forschungszentrum Juelich GmBH

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9:39:23 AM PDT - Tue, Sep 6th 2011
There is no easy way to do this. You need to reorder the basis functions from the NWChem output to match the basis function ordering of GAMESS, and internally there may be different conventions as to the scaling of the angular components of the basis functions. Bert Quote:Alessandro.chiesa Sep 2nd 12:38 pm Hi everybody, I would need to convert NWChem output to GAMESS input. To be more precise, I need to restart a calculation with GAMESS from the Molecular Orbitals that I had got from a previous NWChem DFT calculation. Is there an easy way to do that? Thank you very much Alessandro Chiesa IAS - Institute for Advanced Simulations IFF, Forschungszentrum Juelich GmBH

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