basis set with spherical/Cartesian information

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Hello! Do you know that how can I get the basis set data with the spherical/Cartesian information in terms of the nwchem's format? I notice that nwchem's basis set library has this data field defined.

Thanks so much,

fenglai

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Fenglai,

I am not entirely sure I understand exactly what you want. I may need to check this but I thought that NWChem will by default pick something sensible (either spherical or cartesian) based on what it knows about the basis set. Of course if you use multiple basis sets with different defaults then I am not sure what the code picks as a compromise.

If on the other hand you are trying to extract basis sets from the Basis Set Exchange then I don't see any obvious information telling you whether this basis set was optimized for spherical harmonics or cartesian basis functions.

I should check what the issue on that topic is.

Huub

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Quote:Huub Apr 8th 11:19 pm
Hi Fenglai,

I am not entirely sure I understand exactly what you want. I may need to check this but I thought that NWChem will by default pick something sensible (either spherical or cartesian) based on what it knows about the basis set. Of course if you use multiple basis sets with different defaults then I am not sure what the code picks as a compromise.

If on the other hand you are trying to extract basis sets from the Basis Set Exchange then I don't see any obvious information telling you whether this basis set was optimized for spherical harmonics or cartesian basis functions.

I should check what the issue on that topic is.

Huub




Hi Huub,

I want to use a cartesian basis set along with a spherical pseudopotential basis set. can you help me to use the correct format. As I enter the cartesian basis set and then the spherical but I encounter to en error.
Thanks a million
Ahmad


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