modified on 19 October 2015 at 13:39 ••• 5,511 views

Release66:1D-RISM

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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.

Revision as of 13:48, 29 September 2015


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.