Full configuration interaction potential energy curves for the X-1 Sigma(+)(g), B-1 Delta(g), and B-'1 Sigma(+)(g) states of C-2: A challenge for approximate methods

Abrams ML; Sherrill CD

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Full configuration interaction potential energy curves for the X-1 Sigma(+)(g), B-1 Delta(g), and B-'1 Sigma(+)(g) states of C-2: A challenge for approximate methods

机译：C-1的X-1 Sigma（+）（g），B-1 Delta（g）和B-'1 Sigma（+）（g）状态的完整构型相互作用势能曲线：近似方法的挑战

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The C-2 molecule exhibits unusual bonding and several low-lying excited electronic states, making the prediction of its potential energy curves a challenging test for quantum chemical methods. We report full configuration interaction results for the X (1)Sigma(g)(+), B (1)Delta(g), and B (1)Sigma(g)(+) states of C-2, which exactly solve the electronic Schrodinger equation within the space spanned by a 6-31G(*) basis set. Within the D-2h subgroup used by most electronic structure programs, these states all have the same symmetry ((1)A(g)), and all three states become energetically close for interatomic distances beyond 1.5 Angstrom. The quality of several single-reference ab initio methods is assessed by comparison to the benchmark results. Unfortunately, even coupled-cluster theory through perturbative triples using an unrestricted Hartree-Fock reference exhibits large nonparallelity errors (>20 kcal mol(-1)) for the ground state. The excited states are not accurately modeled by any commonly used single-reference method, nor by configuration interaction including full quadruple substitutions. The present benchmarks will be helpful in assessing theoretical methods designed to break bonds in ground and excited electronic states. (C) 2004 American Institute of Physics.

机译：C-2分子表现出不同寻常的键合和几个低位激发的电子态，这使其对势能曲线的预测成为量子化学方法的一项艰巨挑战。我们报告了C-2的X（1）Sigma（g）（+），B（1）Delta（g）和B（1）Sigma（g）（+）状态的完整配置相互作用结果，在6-31G（*）基集所跨越的空间内的电子薛定inger方程。在大多数电子结构程序使用的D-2h子组中，这些状态都具有相同的对称性（（1）A（g）），并且对于超过1.5埃的原子间距离，这三个状态在能量上都接近。通过与基准结果进行比较来评估几种单参考从头算方法的质量。不幸的是，即使是通过使用无限制Hartree-Fock参考的摄动三元组的耦合簇理论，对于基态也表现出较大的不平行度误差（> 20 kcal mol（-1））。激发态不能通过任何常用的单参考方法或包括完整四重取代的配置相互作用来精确建模。当前的基准将有助于评估旨在打破基态和激发态电子键的理论方法。（C）2004年美国物理研究所。

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《The Journal of Chemical Physics》 |2004年第19期|共9页
作者
Abrams ML; Sherrill CD;
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COUPLED-CLUSTER EQUATIONS; DOUBLE-ZETA BASIS; WAVE-FUNCTIONS; DOUBLES MODEL; POLARIZATION FUNCTIONS; BREAKING BONDS; BASIS-SETS; N-2; SURFACES; MOMENTS;

机译：耦合簇方程;双Zeta基;波函数;双模型;极化函数;断裂键;基组;N-2;表面;矩;

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1. Full configuration interaction potential energy curves for the X-1 Sigma(+)(g), B-1 Delta(g), and B-'1 Sigma(+)(g) states of C-2: A challenge for approximate methods [J] . Abrams ML, Sherrill CD The Journal of Chemical Physics . 2004,第19期

机译：C-1的X-1 Sigma（+）（g），B-1 Delta（g）和B-'1 Sigma（+）（g）状态的完整构型相互作用势能曲线：近似方法的挑战
2. The X-1 Sigma(+)(g), B-1 Delta(g), and B ' (1)Sigma(+)(g) states of C-2: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks [J] . Sherrill CD, Piecuch P The Journal of Chemical Physics . 2005,第12期

机译：C-2的X-1 Sigma（+）（g），B-1 Delta（g）和B'（1）Sigma（+）（g）状态：比较归一化耦合聚类和多引用方法与完整的配置交互基准
3. Solving the Schrodinger equation of hydrogen molecule with the free complement local Schrodinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Sigma, Pi, Delta, and phi [J] . Nakashima Hiroyuki, Nakatsuji Hiroshi The Journal of Chemical Physics . 2018,第24期

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4. A method for linearization of a multibit delta-sigma (/spl Delta//spl Sigma/) A/D converter [C] . Knudsen, N.O. Instrumentation and Measurement Technology Conference, 1999. IMTC/99. Proceedings of the 16th IEEE . 1999

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Full configuration interaction potential energy curves for the X-1 Sigma(+)(g), B-1 Delta(g), and B-'1 Sigma(+)(g) states of C-2: A challenge for approximate methods

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