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Dr. Joaquin Barroso's Blog

Scientific log of a computational chemist – "Make like a molecule and React!"

Tag: spin

3 Posts

Computational Chemistry, Gaussian, Tricks, White papers

Fixing the error: Bad data into FinFrg

November 8, 2021 — 0 Comments

Computational Chemistry, DFT, Fukui, TD-DFT, Theoretical Chemistry, White papers

The HOMO-LUMO Gap in Open Shell Calculations. Meaningful or meaningless?

September 27, 2018 — 14 Comments

Computational Chemistry, Mathematics, Theoretical Chemistry, Uncategorized

Dealing with Spin Contamination

June 20, 2017 — 6 Comments

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