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HartreeFoca / BasisSets.jl

Package to parse Basis Sets from Basis Set Exchange API
MIT License
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Difference between basis sets #10

Open Leticia-maria opened 3 months ago

Leticia-maria commented 3 months ago
image
Leticia-maria commented 3 months ago 
dunning/bse_v0/cc-pV5+dZ-add.0.json
Dict{String, Any}("electron_shells" => Any[Dict{String, Any}("function_type" => "gto_spherical", "angular_momentum" => 
Any[2], 
"region" => "valence", 
"exponents" => Any["8.399", "2.030", "1.097", "0.549", "0.221"], 
"coefficients" => Any[
Any["1.0000", "0.0000", "0.0000", "0.0000", "0.0000"], 
Any["0.0000", "1.0000", "0.0000", "0.0000", "0.0000"], 
Any["0.0000", "0.0000", "1.0000", "0.0000", "0.0000"], 
Any["0.0000", "0.0000", "0.0000", "1.0000", "0.0000"], 
Any["0.0", "0.0", "0.0", "0.0", "1.0"]
])], 
"references" => Any["dunning2001a"])