Reducing the Computational Cost of Ab Initio Methods
Description:
In recent years, advances in computer technology combined with new ab initio computational methods have allowed for dramatic improvement in the prediction of energetic properties. Unfortunately, even with these advances, the extensive computational cost, in terms of computer time, memory, and disk space of the sophisticated methods required to achieve chemical accuracy - defined as 1 kcal/mol from reliable experimental data effectively - limits the size of molecules [i.e. less than 10-15 non-h…
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Date:
August 2008
Creator:
Mintz, Benjamin
Partner:
UNT Libraries