Results 131 to 140 of about 23,057 (226)
What is the most efficient way to reach the canonical MP2 basis set limit?
, 2013 Various ways of reaching the complete basis set limit at the second-order Møller–Plesset perturbation theory (MP2) level are compared with respect to their cost-to-accuracy ratio.
Izsák, R. +3 more
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四川大学学报. 自然科学版, 1999 用ａｂｉｎｉｔｉｏ／有限场（ＦＦ）方法在４ ３１Ｇ＋ｐｄ／ｐ水平上计算了三个环丁烯 １，２ 二酮衍生物分子的偶极矩μ，线性极化率α，一阶超极化率β和二阶超极化率γ．计算表明，分子构型的优化水平，如ＲＨＦ／６ ３１Ｇ和ＭＰ２／６ ３１Ｇ，对计算结果影响较小 ...
杨明理, 杨世光, 孙泽民
doaj
Drosophila Spn27A binds and inhibits MP2.
, 2013 SDS-stable complex formation between MP2Xa and recombinant Spn27A (A) or native Spn27A in Drosophila hemolymph (B). ProMP2Xa (350 ng) was activated by Factor Xa and then incubated for 30 min at room temperature with 1-fold molar of recombinant Spn27A or ...
Zhangwu Zhao (457344) +3 more
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Chemical reactivity of quinclorac employing the HSAB local principle - Fukui function
Open Chemistry, 2014 Mendoza Huizar Luis H. +4 more
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Weak sulfur-sulfur interactions between chemically-identical atoms
Open Chemistry, 2013 Silaghi-Dumitrescu Radu, Lupan Alexandru
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, 2010 The performance of the orbital-optimized MP2 method (OO-MP2) and its spin-component-scaled variant is investigated for the prediction of atomic and molecular hyperfine coupling constants (hfccs).
Simone Kossmann +3 more
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Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl
Journal of the Brazilian Chemical Society, 2004 PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene.
Silva João Bosco P. da, Ramos Mozart N
doaj
Theoretical Chemistry AccountsMøller−Plesset second-order perturbation theory (MP2) and resolution-of-the-identity MP2 (RI-MP2) are foundational methods in electronic structure calculations, offering a pathway for incorporating electron correlation. However, the steep computational cost limits their application to small systems.
Lin Shen, Zhigang Ni
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Journal of New Results in Science, 2015 – Optimized molecular structure and vibrational spectra of oximatobridged platinum(II) complex are investigated with different methods (HF, MP2, pure and hybrid DFT functions) and basis sets (CEP-4G, CEP-31G, CEP121G, LANL2DZ, LANL2MB, SDD).
Duran Karakas, Koray Sayin
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VB-MP2: A hybrid method combining valence bond theory and many-body perturbation theory
, 2002 A practical valence bond method, called VB-MP2, is presented. The method combines valence bond method and many body perturbation theory by using MP2 method to get the electronic correlation of inactive electrons. The bond energies of some molecules, such
吴玮 +9 more
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