New pecJ-n (n = 1, 2) Basis Sets for Selenium Atom Purposed for the Calculations of NMR Spin-Spin Coupling Constants Involving Selenium.

ABSTRACT: We present new compact pecJ-n (n = 1, 2) basis sets for the selenium atom developed for the quantum-chemical calculations of NMR spin-spin coupling constants (SSCCs) involving selenium nuclei. These basis sets were obtained at the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes (SOPPA(CCSD)) level with the property-energy consistent (PEC) method, which was introduced in our previous papers. The existing SSCC-oriented selenium basis sets are rather large in size, while the PEC method gives more compact basis sets that are capable of providing accuracy comparable to that reached using the property-oriented basis sets of larger sizes generated with a standard even-tempered technique. This is due to the fact that the PEC meth

SUBMITTER: Rusakov YY 

PROVIDER: S-EPMC10178039 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature