From NWChem
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7:10:24 PM PDT - Thu, Aug 18th 2011 |
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I want to know what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges". Thanks!!
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Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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12:31:56 PM PST - Fri, Dec 9th 2011 |
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Bq charges are classical charges seen my QM region.
Bq nuclear energy is electrostatic interaction energy between QM nuclei and Bq charges.
Bq electron energy is electrostatic interaction energy between QM electron density and Bq charges.
Marat
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