basis libraries in nwchem

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hi

I'm new to NWChem and I'm looking to find out how to express the basis 6-31G(d,p) u+1s
correctly in the input file. I'm running different optimize tasks looking for the combination of function/basis that provides me the best performance.

Thanks

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The 6-31G(d,p)u+1s is not a standard well established basis set. It in effect is a 6-31G(d,p) where the 1s core functions are uncontracted an extra 1s basis functions are added in an even tempered manner. We do not have this scheme implemented in NWChem. We do support the 6-31G(d,p) basis set, and all the other basis sets in the Basis Set Exchange (bse.pnl.gov). The BSE also includes basiss ets optimized for spin-spin coupling constants.

Thanks,

Bert

Quote: Aug 31st 3:05 pm


I'm new to NWChem and I'm looking to find out how to express the basis 6-31G(d,p) u+1s
correctly in the input file. I'm running different optimize tasks looking for the combination of function/basis that provides me the best performance.

Thanks


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