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Collect. Czech. Chem. Commun. 1998, 63, 1381-1393
https://doi.org/10.1135/cccc19981381

Singlet-Triplet Splitting in Methylene: An Accurate Description of Dynamic and Nondynamic Correlation by Reduced Multireference Coupled Cluster Method

Xiangzhu Li and Josef Paldus

Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1

Crossref Cited-by Linking

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  • Paldus Josef: Externally and internally corrected coupled cluster approaches: an overview. J Math Chem 2017, 55, 477. <https://doi.org/10.1007/s10910-016-0688-6>
  • Hansen Jared A., Bauman Nicholas P., Shen Jun, Borden Weston Thatcher, Piecuch Piotr: Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone. Molecular Physics 2016, 114, 695. <https://doi.org/10.1080/00268976.2015.1112926>
  • Banerjee Debi, Mondal Monosij, Chattopadhyay Sudip, Mahapatra Uttam Sinha: A state-specific multi-reference coupled-cluster approach with a cost-effective treatment of connected triples: implementation to geometry optimisation. Molecular Physics 2016, 114, 1591. <https://doi.org/10.1080/00268976.2016.1142126>
  • Shen Jun, Piecuch Piotr: Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices. Molecular Physics 2014, 112, 868. <https://doi.org/10.1080/00268976.2014.886397>
  • Shen Jun, Piecuch Piotr: Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions. The Journal of Chemical Physics 2013, 138. <https://doi.org/10.1063/1.4803883>
  • Mahapatra Uttam Sinha, Chattopadhyay Sudip: Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization. The Journal of Chemical Physics 2011, 134. <https://doi.org/10.1063/1.3523573>
  • Gour Jeffrey R., Piecuch Piotr, Włoch Marta: Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene. Molecular Physics 2010, 108, 2633. <https://doi.org/10.1080/00268976.2010.518573>
  • Li Xiangzhu, Paldus Josef: Energetics of 1,n‐didehydro‐polyene diradicals and performance of reduced multireference coupled‐cluster method. Int J of Quantum Chemistry 2009, 109, 3305. <https://doi.org/10.1002/qua.22186>
  • Li Xiangzhu, Paldus Josef: Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods. The Journal of Chemical Physics 2009, 131. <https://doi.org/10.1063/1.3225203>
  • Li Xiangzhu, Paldus Josef: Energetics of naphthynes — Performance of reduced multi-reference coupled-cluster methods for diradicals. Can. J. Chem. 2009, 87, 917. <https://doi.org/10.1139/V09-029>
  • Li Xiangzhu, Paldus Josef: Full potential energy curve for N2 by the reduced multireference coupled-cluster method. The Journal of Chemical Physics 2008, 129. <https://doi.org/10.1063/1.2961033>
  • Li Xiangzhu, Paldus Josef: Electronic structure of organic diradicals: Evaluation of the performance of coupled-cluster methods. The Journal of Chemical Physics 2008, 129. <https://doi.org/10.1063/1.2999560>
  • Seal Prasenjit, Chakrabarti Swapan: Explicit role of dynamical and nondynamical electron correlation on singlet–triplet splitting in carbenes. Chemical Phys 2007, 332, 232. <https://doi.org/10.1016/j.chemphys.2006.12.002>
  • Li Xiangzhu, Paldus Josef: Binding in transition metal complexes: Reduced multireference coupled-cluster study of the MCH2+ (M=Sc to Cu) compounds. The Journal of Chemical Physics 2007, 126. <https://doi.org/10.1063/1.2741265>
  • Evangelista Francesco A., Allen Wesley D., Schaefer Henry F.: Coupling term derivation and general implementation of state-specific multireference coupled cluster theories. The Journal of Chemical Physics 2007, 127. <https://doi.org/10.1063/1.2743014>
  • Li Xiangzhu, Paldus Josef: Real or artifactual symmetry breaking in the BNB radical: A multireference coupled cluster viewpoint. The Journal of Chemical Physics 2007, 126. <https://doi.org/10.1063/1.2746027>
  • Paldus Josef, Li Xiangzhu: Correction for Triples in Reduced Multireference Coupled-Cluster Approaches. Collect. Czech. Chem. Commun. 2007, 72, 100. <https://doi.org/10.1135/cccc20070100>
  • Ivanov Vladimir V., Adamowicz Ludwik, Lyakh Dmitry I.: Dissociation of the fluorine molecule: CASCCSD method and other many‐particle models. Int J of Quantum Chemistry 2006, 106, 2875. <https://doi.org/10.1002/qua.21113>
  • Li Xiangzhu, Paldus Josef: General-model-space state-universal coupled-cluster methods for excited states: Diagonal noniterative triple corrections. The Journal of Chemical Physics 2006, 124. <https://doi.org/10.1063/1.2151893>
  • Li Xiangzhu, Paldus Josef: Reduced multireference coupled cluster method with singles and doubles: Perturbative corrections for triples. The Journal of Chemical Physics 2006, 124. <https://doi.org/10.1063/1.2194543>
  • Evangelista Francesco A., Allen Wesley D., Schaefer Henry F.: High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems. The Journal of Chemical Physics 2006, 125. <https://doi.org/10.1063/1.2357923>
  • Li Xiangzhu, Paldus Josef: A truncated version of reduced multireference coupled-cluster method with singles and doubles and noniterative triples: Application to F2 and Ni(CO)n (n=1, 2, and 4). The Journal of Chemical Physics 2006, 125. <https://doi.org/10.1063/1.2361295>
  • Li Xiangzhu, Paldus Josef: Diagonal perturbative triple corrections to the general‐model‐space state‐universal coupled‐cluster method: Are they warranted and useful?. Mole Phys 2006, 104, 2047. <https://doi.org/10.1080/00268976.2006.10384474>
  • Paldus Josef, Li Xiangzhu: Externally Corrected Coupled-Cluster Approaches: Energy versus Amplitude Corrected CCSD. Collect. Czech. Chem. Commun. 2003, 68, 554. <https://doi.org/10.1135/cccc20030554>
  • McGuire Michael J., Kowalski Karol, Piecuch Piotr: Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system. The Journal of Chemical Physics 2002, 117, 3617. <https://doi.org/10.1063/1.1494797>
  • Kowalski Karol, Piecuch Piotr: The state-universal multi-reference coupled-cluster theory with perturbative description of core–virtual excitations. Chemical Physics Letters 2001, 334, 89. <https://doi.org/10.1016/S0009-2614(00)01449-4>
  • Nooijen Marcel, Lotrich Victor, Musia�� Monika, Kucharski Stanis��aw A., Bartlett Rodney J., Planelles Josep, Peris Guillermo: Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states. Journal of Molecular Structure: THEOCHEM 2001, 547, 253. <https://doi.org/10.1016/S0166-1280(01)00457-2>
  • Li Xiangzhu: Benchmark study of potential energies and vibrational levels using the reduced multireference coupled cluster method. The HF molecule. Journal of Molecular Structure: THEOCHEM 2001, 547, 69. <https://doi.org/10.1016/S0166-1280(01)00460-2>
  • Li Xiangzhu, Paldus Josef: Energy versus amplitude corrected coupled-cluster approaches. II. Breaking the triple bond. The Journal of Chemical Physics 2001, 115, 5774. <https://doi.org/10.1063/1.1398089>
  • Piecuch Piotr, Kucharski Stanisław A., Špirko Vladimir, Kowalski Karol: Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF. The Journal of Chemical Physics 2001, 115, 5796. <https://doi.org/10.1063/1.1400140>
  • Li Xiangzhu, Paldus Josef: Effect of spin contamination on the prediction of barrier heights by coupled-cluster theory: F+H2→HF+H reaction. Int J Quantum Chem 2000, 77, 281. <https://doi.org/10.1002/(SICI)1097-461X(2000)77:1<281::AID-QUA25>3.0.CO;2-D>
  • Li Xiangzhu, Paldus Josef: Effect of spin contamination on the prediction of barrier heights by coupled-cluster theory: F+H2?HF+H reaction. Int. J. Quant. Chem. 2000, 77, 281. <https://doi.org/10.1002/(SICI)1097-461X(2000)77:1<281::AID-QUA25>3.0.CO;2-D>
  • Li Xiangzhu, Paldus Josef: Truncated version of the reduced multireference coupled-cluster method with perturbation selection of higher than pair clusters. Int J Quantum Chem 2000, 80, 743. <https://doi.org/10.1002/1097-461X(2000)80:4/5<743::AID-QUA24>3.0.CO;2-K>
  • Li Xiangzhu, Paldus Josef: Truncated version of the reduced multireference coupled-cluster method with perturbation selection of higher than pair clusters. Int. J. Quantum Chem. 2000, 80, 743. <https://doi.org/10.1002/1097-461X(2000)80:4/5<743::AID-QUA24>3.0.CO;2-K>
  • Gräfenstein Jürgen, Cremer Dieter: The combination of density functional theory with multi-configuration methods – CAS-DFT. Chemical Physics Letters 2000, 316, 569. <https://doi.org/10.1016/S0009-2614(99)01326-3>
  • Meißner Holger, Paldus Josef: Direct iterative solution of the generalized Bloch equation. II. A general formalism for many-electron systems. The Journal of Chemical Physics 2000, 113, 2594. <https://doi.org/10.1063/1.1305321>
  • Ivanov Vladimir V., Adamowicz Ludwik: New scheme for solving the amplitude equations in the state-specific coupled cluster theory with complete active space reference for ground and excited states. The Journal of Chemical Physics 2000, 113, 8503. <https://doi.org/10.1063/1.1318758>
  • Li Xiangzhu, Paldus Josef: Reduced multireference coupled cluster method: Ro-vibrational spectra of N2. The Journal of Chemical Physics 2000, 113, 9966. <https://doi.org/10.1063/1.1323260>
  • Kowalski Karol, Piecuch Piotr: The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches. The Journal of Chemical Physics 2000, 113, 18. <https://doi.org/10.1063/1.481769>
  • Li Xiangzhu, Paldus Josef: Simultaneous handling of dynamical and nondynamical correlation via reduced multireference coupled cluster method: Geometry and harmonic force field of ozone. The Journal of Chemical Physics 1999, 110, 2844. <https://doi.org/10.1063/1.477926>
  • Peris G., Planelles J., Malrieu J.-P., Paldus J.: Perturbatively selected CI as an optimal source for externally corrected CCSD. The Journal of Chemical Physics 1999, 110, 11708. <https://doi.org/10.1063/1.479116>
  • Piecuch Piotr, Kucharski Stanisław A., Špirko Vladimir: Coupled-cluster methods with internal and semi-internal triply excited clusters: Vibrational spectrum of the HF molecule. The Journal of Chemical Physics 1999, 111, 6679. <https://doi.org/10.1063/1.479968>