Polarizability and hyperpolarizability of COS and NNO

We have used very large, purpose-oriented Gaussian-type basis sets to calculate static electric (hyper)polarizabilities for COS and NNO. For COS, we have obtained near-Hartree–Fock values with a [9s6p5d2f1g/9s6p5d2f1g/9s8p5d2f1g] basis set. Our best SCF values for the mean first and second hyperpolarizability of COS are β ¯ / e 3 a 0 3 E h - 2 = - 75.7 and γ ¯ / e 4 a 0 4 E h - 3 = 4966 . For NNO a [9s6p5d3f1g/9s6p5d3f1g/9s6p5d3f1g] basis yields SCF values β ¯ / e 3 a 0 3 E h - 2 = 38.0 and γ ¯ / e 4 a 0 4 E h - 3 = 1369 . Electron correlation effects have been calculated at the CCSD(T) level of theory. Our best values for the respective corrections are β ¯ / e 3 a 0 3 E h - 2 = - 22.9 (COS), −2.2 (NNO) and γ ¯ / e 4 a 0 4 E h - 3 = 1383 (COS), 485 (NNO).