Core–valence Gaussian basis sets of double and triple zeta quality for Li to Ar. Applications in calculations of indirect nuclear spin–spin coupling constants

• Published in: Chemical physics letters Vol. 546; pp. 153 - 158
• Main Authors: de Oliveira, P.J.P., Gomes, M.S., Pires, J.M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 12.09.2012
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2012.07.043

[Display omitted] ► We added tight functions at the XZP basis sets (X=D, T). ► Description of electron correlation energy in core region was improved. ► Applying the Woon and Dunning’s method we generated new CXZP (X=D, T) basis sets. ► We did calculations of NMR indirect spin–spin coupling constants for nine molecules. ► We showed that the CXZP sets provided best values of coupling constants. In this Letter we extend the XZP basis sets (X=D and T) developed by Jorge et al. for Li–Ar atoms with the tight functions and optimize these functions using the criterion of maximizing the core correlation energy (CCE) developed by Woon and Dunning. The basis sets generated with this method were designated as CXZP. Our results showed CCE of the CXZP sets compared to the XZP sets were between 153 and 240millihartrees (for Na–Ar). Applications in calculations of NMR indirect spin–spin coupling constants at the B3LYP and SOPPA levels were performed.