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Results tagged with ab-initio
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user 13210
For questions relating to quantum chemistry using wavefunction-based methods and solving the Schrödinger equation.
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What's a good measure of the Eigen-ness of a wavefunction?
$\hat{F}\psi_i=\varepsilon_i \psi_i \implies \langle\phi_k|\hat{F}|\psi_i \rangle = \varepsilon_i\langle\phi_k|\psi_i \rangle$. So the Fock matrix $F_{ki}$ can be approximated by the product of orbit …
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