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Results tagged with computational-chemistry
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user 93060
A field which employs computers to model and study chemical systems and chemical behavior, using various models, from approximations of the Schrödinger equation to Monte-Carlo simulations, to modeling with differential equations.
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What are the rules for constructing Kohn-Sham orbitals?
I just recently began to study quantum chemistry and need some clarification for the construction of Kohn-Sham orbitals.
Consider a system of several atoms. Let there be $N$ electrons in this system. …
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