davpoolechem / JuliaChem.jl

A research-grade quantum chemistry program written in Julia
MIT License
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Basis Set Linear Dependence Fix #35

Closed davpoolechem closed 3 years ago

davpoolechem commented 3 years ago

Added code to enable checking and accounting for instances of basis set linear dependence in the construction of the orthogonalization matrix. The code will now check for such linear dependencies and remove them as the orthogonalization matrix is made.