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Localized normal coordinates

Within the SURF program, multi-dimensional potential energy surfaces can now alternatively be spanned in terms of localized normal coordinates. Three localization schemes are offered: (a) localization of the CH-stretching modes only and (b) localization of all normal coordinates to the subunits in molecular cluster calculations or (c) both. All localization schemes are symmetry sensitive.



molpro@molpro.net 2017-09-24