Design of methods for bootstrapping from small basis sets to large ones

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In traditional quantum chemistry, calculations that use large basis sets to model the molecular orbitals take much longer than one that use small basis sets.  This is a problem, because the small-basis results are sometimes a poor approximation to the experimental reality.  However, we have devised a general scheme for taking a small-basis result and using it to estimate the much more expensive large-basis result at a modest computational cost.

Updated:  20 September 2017/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC