Lehtola Susi
Department of Physics, University of Helsinki, P. O. Box 64, FI-00014 University of Helsinki, Finland; Department of Applied Physics, COMP Center of Excellence, P. O. Box 11100, FI-00076, Aalto, Finland.
J Comput Chem. 2015 Feb 15;36(5):335-47. doi: 10.1002/jcc.23802. Epub 2014 Dec 8.
We present the generic, object-oriented C++ implementation of the completeness-optimization approach (Manninen and Vaara, J. Comput. Chem. 2006, 27, 434) in the freely available ERKALE program, and recommend the addition of basis set stability scans to the completeness-optimization procedure. The design of the algorithms is independent of the studied property, the used level of theory, as well as of the role of the optimized basis set: the procedure can be used to form auxiliary basis sets in a similar fashion. This implementation can easily be interfaced with various computer programs for the actual calculation of molecular properties for the optimization, and the calculations can be trivially parallelized. Routines for general and segmented contraction of the generated basis sets are also included. The algorithms are demonstrated for two properties of the argon atom--the total energy and the nuclear magnetic shielding constant--and they will be used in upcoming work for generation of cost-efficient basis sets for various properties.
我们在免费的ERKALE程序中展示了完备性优化方法（Manninen和Vaara，《计算化学杂志》，2006年，27卷，434页）的通用面向对象C++实现，并建议在完备性优化过程中增加基组稳定性扫描。算法的设计与所研究的性质、所使用的理论水平以及优化基组的作用无关：该程序可以以类似的方式用于形成辅助基组。这种实现可以很容易地与各种计算机程序接口，以便实际计算用于优化的分子性质，并且计算可以很容易地并行化。还包括生成基组的通用和分段收缩例程。针对氩原子的两个性质——总能量和核磁屏蔽常数——演示了这些算法，并且它们将在即将开展的工作中用于生成针对各种性质的经济高效的基组。
