Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

The Journal of Chemical Physics
Udo BenediktFrank Jensen

Abstract

A new hierarchy of augmented basis sets optimized for the calculation of molecular properties such as indirect spin-spin coupling constants is presented. Based on the Dunning hierarchy of cc-pVXZ (X = D, T, Q, and 5) basis sets augmentation functions with tight exponents have been optimized for coupled-cluster calculations of indirect spin-spin coupling constants. The optimal exponents for these tight functions have been obtained by optimizing the sum of the absolute values of all contributions to the coupling constant. On the basis of a series of test cases (CO, HF, N(2), F(2), H(2)O, NH(3), and CH(4)) we propose a set of tight s, p, and d functions to be added to the uncontracted Dunning basis sets, and, subsequently, to recontract. The resulting ccJ-pVXZ (X = D, T, Q, and 5) basis sets demonstrate excellent cost efficiency in benchmark calculations. These new basis sets should generally be applicable for the calculation of spin-spin coupling constants and other properties that have a strong dependence on powers of 1r or even contain a delta distribution for correlated ab initio methods.

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Citations

Jul 13, 2012·Physical Chemistry Chemical Physics : PCCP·Erik D HedegårdStephan P A Sauer
Apr 10, 2009·The Journal of Chemical Physics·Andreas MøgelhøjJacob Kongsted
Jan 16, 2016·The Journal of Physical Chemistry. a·Taye B DemissieHenning Hopf
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Software Mentioned

Chemnitz Linux Cluster
ACES
PYTHON script

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