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The Journal of Chemical Physics· 2013Q1

An efficient and near linear scaling pair natural orbital based local coupled cluster method

Christoph Riplinger, Frank Neese

Short summary

A new Domain-based Local Pair Natural Orbital Coupled Cluster Singles Doubles (DLPNO-CCSD) method achieves near linear scaling with system size, reducing computational cost by over an order of magnitude compared to its predecessor while maintaining accuracy.

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Field: Atomic and Molecular Physics, and Optics

Atomic and Molecular Physics, and OpticsPhysics and Astronomy