Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 8, Issue 10, Pages 1159-1169Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b515355g
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We present I parallel implementation of second-order Moller-Plesset perturbation theory with the resolution-of-the-identity approximation (RI-MP2). The implementation is based oil a recent improved sequential implementation of RI-MP2 within the Turbomole program package and employs the message passing interface (MPI) standard for Communication between distributed memory nodes. The parallel implementation extends the applicability of canonical MP2 to considerably larger systems. Examples are presented for full geometry optimizations With LIP to 60 atoms and 3300 basis functions and MP2 energy calculations with more than 200 atoms and 7000 basis functions.
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