Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements

Luis A.Agapito; Martha G.Maffei; Pablo F.Salazar; Jorge M.Seminario

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Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements

机译：基于多重性的能量校正剂对包含第二行元素的分子的性能

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We introduce a posteriori multiplicity-based corrections to ab initio energies in order to reproduce experimental atomization energies.This simple approach,as compared to the alternative ones to improve density functionals and standard correlated methods,requires less computational resources than higher levels of theory.We extend our approach to include molecules containing second-row elements.Molecules are taken from the Gaussian sets for which experimental values are known with errors of less than 1 kcal/mol.We postulate that inexpensive multiplicity-based corrections can account for effects that are not accounted because of the low level of theory of the method or because of the small basis used for the calculations.

机译：我们引入了基于后验多重性的从头算能量校正，以重现实验性原子化能量。与提高密度泛函和标准相关方法的替代方法相比，该简单方法与更高级别的理论相比所需的计算资源更少。将我们的方法扩展到包含第二行元素的分子。分子取材于高斯集，其已知实验值的误差小于1 kcal / mol。我们假设廉价的基于多重性的校正可以解释不具有由于该方法的理论水平较低或用于计算的基础较小，因此无法解决。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第12期|共6页
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Luis A.Agapito; Martha G.Maffei; Pablo F.Salazar; Jorge M.Seminario;
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1. Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements [J] . Luis A.Agapito, Martha G.Maffei, Pablo F.Salazar, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第12期

机译：基于多重性的能量校正剂对包含第二行元素的分子的性能
2. Theoretical Study of the Effects of Protonation and Deprotonation on Bond Dissociation Energies of Second-Row Elements: Comparison with First-Row Elements [J] . Susan L. Boyd, Russell J. Boyd Journal of the American Chemical Society . 1997,第18期

机译：质子化和去质子化对第二行元素键解离能影响的理论研究：与第一行元素的比较
3. XZP + 1d and XZP + 1d-DKH basis sets for second-Row elements: Application to CCSD(T) zero-Point vibrational energy and atomization energy calculations [J] . Campos C.T., Jorge F.E., Alves J.M.A. Journal of molecular modeling . 2012,第9期

机译：第二行元素的XZP + 1d和XZP + 1d-DKH基础集：在CCSD（T）零点振动能和雾化能计算中的应用
4. Interpretation of spectroscopic constants of the asymptotically correct series for energies of rovibrational states of diatomic molecules [C] . A.V. Burenin, M.Y. Ryabikin All-union symposium and school on high-resolution molecular spectroscopy . 1992

机译：解释渐近序列系列的光谱常数，用于疣状分子的鲁钝状态能量
5. Free-space optical communications performance enhancement by use of single adaptive optics correcting element. [D] . Schmidt, Jason Daniel. 2006

机译：通过使用单个自适应光学校正元件来增强自由空间光通信性能。
6. An energy model that predicts the correct folding of both the tRNA and the 5S RNA molecules. [O] . C Papanicolaou, M Gouy, J Ninio 1984

机译：预测tRNA和5S RNA分子正确折叠的能量模型。
7. Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces [O] . Noèlia Pueyo Bellafont, Francesc Viñes, Francesc Illas 2015

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8. The Dissociation Energies of Diatomic Molecules of the Transition Elements. Part II. Titanium, Chromium, Manganese, Cobalt [R] . Kant, A., Strauss, B. H. 1964

机译：过渡元素双原子分子的解离能。第二部分。钛，铬，锰，钴

Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements

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