I want to calculate photoelectron circular dichroism (PECD) using DFT and one approach (B-spline LCAO density functional theory (DFT))is to modify the current basis set by adding B-spline functions in the LACO basis sets and optimizing a molecule using this basis set. The resulting calculations will generate electronic density which is utilized in further calculations.
I want to ask, How do I add B-spline functions to an existing basis set?
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