Harmonic vibrational frequency scaling factors for the new NDDO Hamiltonians:: RM1 and PM6

被引:34
作者
Fekete, Z. A. [1 ]
Hoffmann, E. A. [2 ]
Koertvelyesi, T. [1 ,2 ]
Penke, B. [3 ]
机构
[1] Univ Szeged, HPC Grp, H-6725 Szeged, Hungary
[2] Univ Szeged, Dept Phys Chem, H-6720 Szeged, Hungary
[3] Univ Szeged, Dept Med Chem, H-6720 Szeged, Hungary
基金
匈牙利科学研究基金会;
关键词
vibrational frequencies; semiempirical molecular orbital methods; semiempirical parametrization; scaled quantum mechanics; multivariate analysis;
D O I
10.1080/00268970701598089
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Scaling factors have been derived to obtain fundamental vibrational frequencies with the recently introduced semiempirical molecular orbital methods RM1 and PM6, implemented in MOPAC2007. A least-squares approach is used with a training set comprised of 90 singlet-state molecules and 922 distinct vibrations, extracted from the NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB). Results are presented both for the conventional Scott-Radom type single-factor fitting, and for a multi- factor linear model: Semiempirical Semiglobal Self-consistently Scaled Quantum Mechanical (S4QM). The new NDDO methods in conjunction with the multi-linear fitting are shown to yield improved prediction of vibrational frequencies. To demonstrate the performance of S4QM//PM6 for calculating vibrational spectra, the examples of indene, indazole and four tetrachlorinated p-dibenzodioxins are presented.
引用
收藏
页码:2597 / 2605
页数:9
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