modified on 29 September 2015 at 14:48 ••• 7,440 views


From NWChem

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1D-RISM module in NWChem provide description of solvated systems following one-dimensional reference interaction site of model of Chandler and Anderson. Similar to ab-initio density-functional theory, 1D-RISM can be thought of as an approach where discrete particle representation of solvent degrees of freedom is replaced by average density field.