Extrapolation of Atomic Natural Orbitals of basis set to complete basis set limit
29 gru 2017
O artykule
Data publikacji: 29 gru 2017
Zakres stron: 159 - 164
DOI: https://doi.org/10.1515/acs-2017-0026
Słowa kluczowe
© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.
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.