Efficient parallel algorithm of second‐order Møller–Plesset perturbation theory with resolution‐of‐identity approximation (RI‐MP2)

An efficient parallel algorithm is developed for second‐order Møller–Plesset perturbation theory with the resolution‐of‐identity approximation of two‐electron repulsion integrals (RI‐MP2) to perform MP2 energy calculations of large molecules on distributed memory processors. Benchmark calculations are carried out for taxol (C 47 H 51 NO 14 ), valinomycin (C 54 H 90 N 6 O 18 ), and two‐layer nanographene sheets (C 96 H 24 ) 2 , which show the high parallel efficiency of the developed algorithm.