【摘要】：發(fā)現(xiàn)一種與球原子經(jīng)驗色散模型SAM深度契合的雜化泛函B972,組合成高精度的色散校正密度泛函B972-PFD。采用S66、S66x8和S22標(biāo)準(zhǔn)數(shù)據(jù)集以及大氣氫鍵團簇、Adenine-Thymine的π…π堆疊、Watson-Crick氫鍵復(fù)合物和甲烷結(jié)合(H_2O)_(20)水簇等體系測試了B972-PFD的性能。測試結(jié)果顯示:對于S66數(shù)據(jù)集B972-PFD方法的精度與Head-Gordon研究組的三個新泛函ωB97X-V、B97M-V和ωB97M-V處于同一水平,相對于CCSD(T)/CBS金質(zhì)標(biāo)準(zhǔn),結(jié)合能的RMSD小于1 k J?mol~(-1);在其它數(shù)據(jù)集的測試中,B972-PFD方法也表現(xiàn)出很好的計算精度。通過研究基函數(shù)效應(yīng),我們推薦Pople的6-311++G(2d,p)作為B972-PFD方法的最優(yōu)性價比基組。
[Abstract]:A hybrid functional B972, which fits the depth of the spherical atom empirical dispersion model SAM, is found and combined into a high precision dispersion correction density functional B972-PFDs. The standard data sets of S66, S66x8 and S22 and the atmospheric hydrogen bond cluster, Adenine-Thymine 蟺. The properties of B972-PFD were tested by 蟺 stacking Watson-Crick hydrogen bond complexes and methane-bound (H _ S _ 2O) _ (20) water clusters. The test results show that the accuracy of the B972-PFD method for the S66 dataset is at the same level as that of the three new functional 蠅 B97X-VX B97M-V and 蠅 B97M-V of the Head-Gordon team, and is relative to the CCSD (T) / CBS gold quality standard. The binding energy RMSD is less than 1 k JJ mol ~ (-1), and the B972-PFD method also shows good calculation accuracy in other data sets. By studying the basis function effect, we recommend 6-311G (2dp) of Pople as the optimal performance-price ratio basis set of B972-PFD method.
【作者單位】： 貴州省高性能計算化學(xué)重點實驗室;貴州大學(xué)網(wǎng)絡(luò)與信息中心;
【基金】：國家自然科學(xué)基金(41165007) 貴州省自然科學(xué)基金(20082116)資助項目~~
【分類號】：O641.3
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本文編號：2153167