In this work, Local Coupled Cluster Theory methodology is implemented and tested within the framework of the Molpro electronic structure software suite. Analysis is conducted on a threshold for neglecting a portion of the “disconnected” pair contributions in the Local Coupled Cluster Doubles (PNO-LCCD) method. This threshold, which is based on the magnitude of the overlap matrices, shows promising results in memory savings, while maintaining calculation accuracy. Local Coupled Cluster Theory Doubles is also tested and compared to density functional theory for two large molecular systems, the dissociation of a gold (I) aminonitrene complex and the reaction path of an enantioselective Strecker catalyst.

Threshold implementation and testing in local coupled cluster doubles theory (PNO-LCCD)

249th National Meeting (2015)

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