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- W2016813638 abstract "Compact expressions are derived for the analytical gradient with a general MC SCF LCAO wavefunction. Cancellations among the terms involved are shown to have important computational aspects, and substantial reductions of computer time may be achieved with a properly chosen basis set." @default.
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- W2016813638 title "Basis set considerations for the calculation of gradients in the lcao formalism" @default.
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