Convert NWChem output to GAMESS

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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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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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