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name	QMlab
member for	24 days
seen	Sep 2 at 17:30
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location	Canada

I am computational chemistry.

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Materials Modeling

For people who have questions about materials modeling.

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

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

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

Materials Modeling: Do eigenvalues in DFT mean anything?

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

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