Optimized auxiliary basis sets for density fitted post-Hartree–Fock calculations of lanthanide containing molecules
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DOI: 10.1080/00268976.2018.1433336
Abstract: ABSTRACT Optimised auxiliary basis sets for lanthanide atoms (Ce to Lu) for four basis sets of the Karlsruhe error-balanced segmented contracted def2 - series (SVP, TZVP, TZVPP and QZVPP) are reported. These auxiliary basis sets… read more here.
Keywords: post hartree; auxiliary basis; basis; basis sets ... See more keywords