An Efficient Parallel Algorithm for the Calculation of Unrestricted Canonical MP2 Energies

被引：2
|
作者：
Baker, Jon [1 ,2 ]
Wolinski, Krzysztof [1 ,3 ]
机构：
[1] Parallel Quantum Solut, Fayetteville, AR 72703 USA
[2] Univ Arkansas, Dept Chem, Fayetteville, AR 72701 USA
[3] Marie Curie Sklodowska Univ, Dept Chem, Lublin, Poland
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2011年 / 32卷 / 15期
基金：
美国国家科学基金会;
关键词：
UMP2; energies; Saebo-Almlof direct integral transformation; parallel algorithm; SEMIEMPIRICAL METHODS; QUANTUM-CHEMISTRY; OPTIMIZATION; PARAMETERS; SPIN;
D O I：
10.1002/jcc.21924
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We present details of our efficient implementation of full accuracy unrestricted open-shell second-order canonical Moller-Plesset (MP2) energies, both serial and parallel. The algorithm is based on our previous restricted closed-shell MP2 code using the Saebo-Almlof direct integral transformation. Depending on system details, UMP2 energies take from less than 1.5 to about 3.0 times as long as a closed-shell RMP2 energy on a similar system using the same algorithm. Several examples are given including timings for some large stable radicals with 90- atoms and over 3600 basis functions. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 3304-3312, 2011
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页码：3304 / 3312
页数：9
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