Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set

Ljubic I.; Sabljic A.

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Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set

机译：用CASPT2对臭氧的几何形状和力场进行系统分析，并外推至无限基集

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An efficient procedure, based on the CASPT2 method using Dunning's correlation-consistent bases and extrapolation to the limit of infinite basis, is proposed for studying difficult multiconfigurational species. The procedure is evaluated by calculating the ground state geometry, harmonic wavenumbers and quadratic and cubic force constants of ozone. The best results are obtained with the full-outer-valence (12,9) active space and extrapolation from Dunning's weighted core-valence basis sets. The quality of these results, obtained using only modest computational resources, is comparable to computationally far more demanding treatments. (C) 2004 Elsevier B.V. All rights reserved. [References: 23]

机译：提出了一种基于CASPT2方法的有效程序，该方法使用Dunning的相关一致基并外推到无穷大的极限，以研究困难的多配置物种。通过计算基态几何形状，谐波数以及臭氧的二次方和三次方力常数来评估该过程。最佳的结果是使用全价（12,9）的活动空间并从Dunning的加权核心价基集推断得出的。仅使用适度的计算资源即可获得这些结果的质量，可与计算要求更高的处理相媲美。（C）2004 Elsevier B.V.保留所有权利。 [参考：23]

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《Chemical Physics Letters》 |2004年第4期|共6页
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Ljubic I.; Sabljic A.;
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正文语种 eng
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Vibrational frequencies; Active space; Molecule; N-2; Ne;

机译：振动频率;活动空间;分子;N-2;Ne;

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专利

1. Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set [J] . Ljubic I., Sabljic A. Chemical Physics Letters . 2004,第3a4期

机译：用CASPT2对臭氧的几何形状和力场进行系统分析，并外推至无限基集
2. Comment on "Geometry optimization with an infinite basis set" [J. Phys. Chem. A 103 (1999) 651] and "Basis-set extrapolation" [Chem. Phys. Lett. 294 (1998) 45)] [J] . Asger Halkier, Trygve Helgaker, Wim Klopper, Chemical Physics Letters . 1999,第3a4期

机译：评论“具有无限基集的几何优化” [J.物理化学A 103（1999）651]和“基集外推法” [Chem。物理来吧294（1998）45）]
3. A systematic study on the basis set dependence of the Hartree-Fock, MP2 and CIS harmonic force fields and vibrational frequencies of formaldehyde in comparison with the experimental results [J] . Ferenc Billes Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1995,第1a3期

机译：系统比较研究了Hartree-Fock，MP2和CIS谐波力场以及甲醛的振动频率与实验结果的基集相关性
4. Tests and applications of nonlinear force-free field extrapolations in spherical geometry [C] . Y. Guo, M. D. Ding International Astronomical Union. . 2013

机译：球形几何中非线性力场外推的试验与应用
5. Complete basis set extrapolations and model chemistries. [D] . Barnes, Ericka Castaneda. 2010

机译：完整的基础集外推法和模型化学。
6. Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation [O] . Anant Dixit, Julien Claudot, Sébastien Lebègue, -1

机译：通信：一种新颖的实现可计算MP2相关能量而无基集叠加误差和完整的基集外推
7. Ab initio post-HF CCSD(T) Calculations for Triplet and Singlet Methylene in Four consecutive Dunning Basis Sets with Extrapolations to Infinite Limits for Various Molecular Properties [O] . GÃƒÂ¼nter HÃƒÂ¤felinger, Alexander Neugebauer 2005

机译：针对各种分子性质的外推至无限极限的四个连续催化基组中的三重态和单重态亚甲基的HF从头算后CCsD（T）计算
8. LIMITING EXTRAPOLATION LENGTH FOR AN INFINITE SLAB WITH REFLECTOR ON THE BASIS OF TWO-GROUP THEORY [R] . G. M. Muller 1951

机译：基于两组理论限制反射器无限平板的外推长度

Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set

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