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name	QMlab
member for	10 months
seen	Jun 9 at 5:06
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location	Canada

I am computational chemistry.

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Matter Modeling

For materials design and spectroscopy.

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Matter Modeling: Which is the best functional to use for Transition metal geometry optimization?

Matter Modeling: Do eigenvalues in DFT mean anything?

Matter Modeling: What are the simplest ways to compute ionization energies of all occupied orbital of materials?

Matter Modeling: What is the difference between unitary coupled cluster and conventional coupled cluster?

Matter Modeling: How to decide if the material in question has multi-reference character?

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