A new parallel algorithm of MP2 energy calculations
A new parallel algorithm of MP2 energy calculations
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DOI：
10.1002/jcc.20348
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发表时间：
2006-03-01
影响因子：
3
通讯作者：
Nagase, S
中科院分区：
文献类型：
--
作者：
Ishimura, K;Pulay, P;Nagase, S
一种新的并行算法已开发用于二阶 Moller-Plesset 微扰理论 (MP2) 能量计算。其主要预计应用是大分子，例如用于计算色散相互作用。在中等数量的处理器（2-16）上的测试表明，该程序具有较高的CPU效率和并行效率。给出了两种相对较大的分子，紫杉醇 (C47H51NO14) 和荧光素 (C11H8N2O3S2) 的时序，前者具有 6-31G* 和 6-311G** 基组（1032 和 1484 基函数，164 个相关轨道），后者具有 aug-cc-pVDZ 和 aug-cc-pVTZ 基组（530和 1198 个基函数，46 个相关轨道）。 C130H10（1970 个基函数，265 个相关轨道）的 MP2 能量计算在 128 个处理器上在不到 2 小时内完成。 (c) 2006 年 Wiley 期刊公司
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.