A new parallel algorithm of MP2 energy calculations

A new parallel algorithm has been developed for second-order Moller-Plesset perturbation theory (MP2) energy calculations. Its main projected applications are for large molecules, for instance, for the calculation of dispersion interaction. Tests on a moderate number of processors (2-16) show that the program has high CPU and parallel efficiency. Timings are presented for two relatively large molecules, taxol (C47H51NO14) and luciferin (C11H8N2O3S2), the former with the 6-31G* and 6-311G** basis sets (1032 and 1484 basis functions, 164 correlated orbitals), and the latter with the aug-cc-pVDZ and aug-cc-pVTZ basis sets (530 and 1198 basis functions, 46 correlated orbitals). An MP2 energy calculation on C130H10 (1970 basis functions, 265 con-elated orbitals) completed in less than 2 h on 128 processors. (c) 2006 Wiley Periodicals, Inc.