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Automatic algorithms for completeness‐optimization of G aussian basis sets
Author(s) -
Lehtola Susi
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23802
Subject(s) - basis (linear algebra) , completeness (order theory) , computer science , algorithm , contraction (grammar) , set (abstract data type) , basis set , mathematical optimization , mathematics , programming language , computational chemistry , chemistry , medicine , mathematical analysis , density functional theory , geometry
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. © 2014 Wiley Periodicals, Inc.