期刊
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
卷 5, 期 2, 页码 223-233出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633606002179
关键词
DZP and ADZP basis sets; second-row diatomic hydrides; HF; MP2; and DFT calculations; molecular properties
The performance of the previously proposed double zeta valence quality plus polarization functions (DZP) and augmented DZP (ADZP) basis sets is tested at the Hartree-Fock, second-order Moller-Plesset, and density functional levels of theory for the electronic ground state of the second-row diatomic hydrides. Total energy, second-order correlation energy, dissociation energy, bond length, vibrational frequency, and dipole moment axe calculated and compared with results obtained with popular basis sets reported in the literature. It is shown that the DZP and ADZP basis sets in general provides better accuracy for a similar number of basis functions.
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