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Extrapolation of Atomic Natural Orbitals of basis set to complete basis set limit

Jaroslav Granatier *

Institute of Physical Chemistry and Chemical Physisc, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia

E-mail: *

Abstract: Relativistic Atomic Natural Orbitals (ANO-RCC) are extrapolated to the complete basis set limit. ANO-RCC-VXZP (X = D, T, Q) basis sets were extrapolated using standard extrapolation techniques. Five noncovalent complexes, characterized by hydrogen, dispersion and halogen interactions, were chosen. Accurate description of the studied complexes is allowed only after the inclusion of electron correlation and large basis sets which have to include polarization and diffuse functions. Results are in quantitative agreement with the benchmark data obtained by standard aug-cc-pVXZ-DK (X = D, T, Q) basis sets considering chemical accuracy of ±1 kcal/mol.

Keywords: basis sets extrapolation, ANO-RCC, aug-cc-pVXZ-DK, noncovalent interaction, MP2, CCSD(T)

Full paper in Portable Document Format: acs_0288.pdf

Acta Chimica Slovaca, Vol. 10, No. 2, 2017, pp. 159—164, DOI: 10.1515/acs-2017-0026