Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ
نویسندگان
چکیده
منابع مشابه
Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit
In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn-Sham complete basis set (KS CBS) limit are demonstrated for the first time. The performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with two Pople basis sets (6-311++G** and 6-311...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2009
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct9004905