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Tagged with programming hartree-fock
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Explicit Examples for Unrestricted Hartree Fock Calculations
I am currently working on writing a Hartree Fock program in C++, currently using the STO-3G basis set. My program works well for the restricted case, but I am running into some issues with the ...
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Explicit form of Hartree Fock analytic gradient with contracted GTOs? With or without density fitting
Does anyone know of a paper, textbook, or other resource which outlines the expression for the analytic gradient of the HF energy (restricted or otherwise) in terms of Dunning's contracted Gaussian-...
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