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Basis sets and pseudopotential in quantum chemistry (DFT)

I’m new to computing in chemistry. I use the DZVP-Molopt-SR-GTH basis in my calculations. I realized that the basis is split and that the valence electrons have two orbital exponents (double-zeta). In this basis, 11 electrons are considered valence. These are the $3d^{10}4s^1$ configuration electrons. Other electrons are also described by this basis, but each […]

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Ask Chemistry

Basis sets and pseudopotential in quantum chemistry (DFT)

I’m new to computing in chemistry. I use the DZVP-Molopt-SR-GTH basis in my calculations. I realized that the basis is split and that the valence electrons have two orbital exponents (double-zeta). In this basis, 11 electrons are considered valence. These are the $3d^{10}4s^1$ configuration electrons. Other electrons are also described by this basis, but each […]

Categories
Ask Chemistry

Basis sets and pseudopotential in quantum chemistry (DFT)

I’m new to computing in chemistry. I use the DZVP-Molopt-SR-GTH basis in my calculations. I realized that the basis is split and that the valence electrons have two orbital exponents (double-zeta). In this basis, 11 electrons are considered valence. These are the $3d^{10}4s^1$ configuration electrons. Other electrons are also described by this basis, but each […]