How to use CBS (Complete Basis Setï¼?in NWCHEM

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How can I use CBS (Complete Basis Set?in NWCHEM?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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8:39:14 AM PDT - Fri, May 4th 2012
You will be able to do the different calculations needed for the CBS, i.e. DZ, TZ, QZ, 5Z with the basis sets in NWChem. However, NWChem will not automatically do the fitting to the CBS function and estimate the basis set limit.

Bert


[QUOTE=Lmyiop May 4th 8:53 am]How can I use CBS (Complete Basis Set?in NWCHEM?[/quote]


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