Restricted active space spin-flip configuration interaction approach: theory, implementation and examples
文献信息
David Casanova, Martin Head-Gordon
A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through α-to-β excitations from a Hartree–Fock reference. The method belongs to the restricted active space (RAS) family, where the CI expansion is restricted by classifying the molecular orbitals in three subspaces. Properties such as spin completeness, variationality, size consistency, size intensivity, and orbital invariance are discussed. The implementation and applications use a particular truncation of the wave function, with the inclusion of hole and particle contributions such that for fixed active space size, the number of amplitudes is linear in molecular size. This approach is used to investigate single and double bond-breaking, the singlet–triplet gap of linear acenes, electronic transitions in three Ni(II) octahedral complexes, the low-lying states of the 2,5-didehydrometaxylylene (DDMX) tetraradical and the ground state multiplicity of 28 non-Kekulé structures. The results suggest that this approach can provide a quite well balanced description of nearly degenerate electronic states at moderate computational cost.
相关文献
Anchoring ceria nanoparticles on graphene oxide and their radical scavenge properties under gamma irradiation environment
Wei Xia, Jun Zhao, Tao Wang, Li Song, Hao Gong, Hu Guo, Bing Gao, Xiaoli Fan, Jianping He
DOI: 10.1039/C7CP02559A
Collision-induced dissociation of sodiated glucose and identification of anomeric configuration
Jien-Lian Chen, Hock Seng Nguan, Po-Jen Hsu, Shang-Ting Tsai, Chia Yen Liew, Jer-Lai Kuo, Wei-Ping Hu
DOI: 10.1039/C7CP02393F
Gas phase hydration of halogenated benzene cations. Is it hydrogen or halogen bonding?
Kyle A. Mason, Adam C. Pearcy, Isaac K. Attah, Sean P. Platt, Saadullah G. Aziz, M. Samy El-Shall
DOI: 10.1039/C7CP03778C
Predictive models of gas sorption in a metal–organic framework with open-metal sites and small pore sizes
Tony Pham, Katherine A. Forrest, Douglas M. Franz, Zhiyong Guo, Banglin Chen, Brian Space
DOI: 10.1039/C7CP02767B
Exploring the impact of the side-chain length on peptide/RNA binding events
Lola Sbicca, Alejandro López González, Alexandra Gresika, Audrey Di Giorgio, Jordi Teixido Closa, Roger Estrada Tejedor, Marie-Line Andréola, Stéphane Azoulay, Nadia Patino
DOI: 10.1039/C7CP03726K
Investigation of the shock-induced chemical reaction (SICR) in Ni + Al nanoparticle mixtures
Yongnan Xiong, Shifang Xiao, Huiqiu Deng, Wenjun Zhu, Wangyu Hu
DOI: 10.1039/C7CP03176A
Multi-functionalized herringbone carbon nanofiber for anodes of lithium ion batteries
Min-Young Cho, Kwang-Bum Kim, Han Gi Jeong, Joong Tark Han, Kwang Chul Roh
DOI: 10.1039/C7CP03246C
Exciton dynamics in tungsten dichalcogenide monolayers
Hongwei Liu, Junpeng Lu
DOI: 10.1039/C7CP02510F
Fermi resonance as a means to determine the hydrogen-bonding status of two infrared probes
Rachel M. Abaskharon, Bei Ding, Jianxin Chen
DOI: 10.1039/C7CP02442H
Electronic and optical properties of nanostructured MoS2 materials: influence of reduced spatial dimensions and edge effects
DOI: 10.1039/C7CP03229C
您可能还喜欢
4-[4-三氟甲基苯基]恶唑(CAS号:1126636-40-5)通常如何合成?
4-[4-三氟甲基苯基]恶唑通常通过将4-三氟甲基苯酚与异硫氰酸苯酯在有机溶剂中进行酯化反应合成。该反应可在无水条件下,使用适当的催化剂,如四丁基氢氧化铵,以提...
RockPhos Pd G3(CAS号:2009020-38-4)通常如何合成?
RockPhos Pd G3 通常通过钯催化偶联反应合成,使用配体 (2'-Amino-2-biphenylyl)(methanesulfonato-kappa...
1-哌啶甲酰胺(CAS号:2158-03-4)的市场或研究趋势如何?
1-哌啶甲酰胺作为有机合成中的重要中间体,其市场需求主要受医药、农药、染料等行业推动。近年来,随着新药开发和绿色化学的发展,该化合物的研究趋势集中在开发更高效、...
2-(二苯基膦基)乙胺(CAS号:4848-43-5)适用哪些法规指南?
2-(二苯基膦基)乙胺适用于多种法规指南,包括但不限于《全球化学品统一分类和标签制度》(GHS),欧盟《化学品注册、评估、授权和限制》法规(REACH),以及美...
如何储存间苯二甲酸二烯丙酯(CAS号:1087-21-4)?
间苯二甲酸二烯丙酯应储存在阴凉、干燥、通风良好的地方,远离火源和热源。储存容器应密封,避免光照和高温。储存温度应控制在25℃以下,相对湿度应低于80%。避免与其...
什么是间甲苯异硫代异氰酸酯(CAS号:621-30-7)?
间甲苯异硫代异氰酸酯是一种有机化合物,分子式为C7H7NO2S,具有刺激性气味。它是一种重要的有机合成中间体,在合成其他化合物时广泛应用。
在合成中是否有N-Boc-D-苯丙氨醇(CAS号:106454-69-7)的替代品?
在合成中,可以考虑使用N-Cbz-D-苯丙氨醇或N-Fmoc-D-苯丙氨醇作为替代品。这些化合物同样具有保护氨基的功能,且在合成过程中表现出良好的反应性能。
3-羟甲基-2-氧异丙基吡啶(CAS号:954240-50-7)的主要用途是什么?
3-羟甲基-2-氧异丙基吡啶主要用于有机合成领域,可以作为合成其他药物、农药或精细化学品的中间体。此外,它还可能在实验室研究中作为特定反应的前体或溶剂。
6-氨基-9-甲基嘌呤(CAS号:700-00-5)应用于哪些行业?
6-氨基-9-甲基嘌呤目前主要应用于医药行业,作为某些药物的中间体。此外,它还可能用于聚合物、传感器和半导体的某些领域,作为功能性单体或掺杂剂。
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![[2',6'-bis(propan-2-yloxy)-[1,1'-biphenyl]-3-yl]dicyclohexylphosphane structure [2',6'-bis(propan-2-yloxy)-[1,1'-biphenyl]-3-yl]dicyclohexylphosphane structure](https://cnstatic.chemtradehub.com/structs/787/787618-22-8-dda2.webp)



