Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications
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DOI: 10.1021/acs.jctc.1c00093
Abstract: A linear-scaling local second-order Møller–Plesset (MP2) method is presented for high-spin open-shell molecules based on restricted open-shell (RO) reference functions. The open-shell local MP2 (LMP2) approach inherits the iteration- and redundancy-free formulation and the completely… read more here.
Keywords: scaling open; shell mp2; linear scaling; shell ... See more keywords