RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants
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Anna Kristina Schnack-Petersen | Pi A. B. Haase | Rasmus Faber | Patricio F. Provasi | Stephan P. A. Sauer | P. Provasi | S. Sauer | R. Faber
[1] S. Rettrup,et al. Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons. , 2009, The journal of physical chemistry. A.
[2] J. Kongsted,et al. Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD. , 2010, The Journal of chemical physics.
[3] Ove Christiansen,et al. A SECOND-ORDER DOUBLES CORRECTION TO EXCITATION ENERGIES IN THE RANDOM-PHASE APPROXIMATION , 1998 .
[4] J. Gauss,et al. Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH , 2003 .
[5] Marta B. Ferraro,et al. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study , 2012, J. Comput. Chem..
[6] J. Elguero,et al. A computational study of 2JHH(gem) indirect spin–spin coupling constants in simple hydrides of the second and third periods , 2008, Magnetic resonance in chemistry : MRC.
[7] Trygve Helgaker,et al. Recent advances in wave function-based methods of molecular-property calculations. , 2012, Chemical reviews.
[8] Rodney J. Bartlett,et al. Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin–spin coupling constants , 1996 .
[9] Hideo Sekino,et al. Coupled‐cluster calculations of indirect nuclear coupling constants: The importance of non‐Fermi contact contributions , 1994 .
[10] T. Enevoldsen,et al. Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD) , 1998 .
[11] H. Kalinowski,et al. NMR Spectroscopy Of The Non-Metallic Elements , 1997 .
[12] S. Kirpekar,et al. Erratum: “Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C, H), 1J(C, C), 2J(C, H), and 3J(H, H)” [J. Chem. Phys. 112, 3735 (2000)] , 2001 .
[13] F. Jensen,et al. Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties. , 2008, The Journal of chemical physics.
[14] R. H. Contreras,et al. Angular dependence of spin–spin coupling constants , 2000 .
[15] R. Bartlett,et al. PARTITIONED EQUATION-OF-MOTION COUPLED CLUSTER APPROACH TO INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS , 1997 .
[16] David J Rowe,et al. EQUATIONS-OF-MOTION METHOD AND THE EXTENDED SHELL MODEL. , 1968 .
[17] Trygve Helgaker,et al. The quantum-chemical calculation of NMR indirect spin-spin coupling constants , 2008 .
[18] D. Moy,et al. The Preparation of Fluorodiazonium Hexafluoroarsenate (N2F+AsF-) from cis-Difluorodiazine1 , 1965 .
[19] K. Mikkelsen,et al. Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics. , 2009, The Journal of chemical physics.
[20] V. McKoy,et al. Application of a Higher RPA to a Model π‐Electron System , 1970 .
[21] M. Jaszuński,et al. Gas Phase NMR , 2016 .
[22] Poul Jo,et al. Transition moments and dynamic polarizabilities in a second order polarization propagator approach , 1980 .
[23] Manabu Oumi,et al. A doubles correction to electronic excited states from configuration interaction in the space of single substitutions , 1994 .
[24] K. Ruud,et al. Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach , 2003 .
[25] P. Jensen,et al. Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode. , 2010, The Journal of chemical physics.
[26] A. Perera. What made possible the accurate calculations of NMR spin–spin coupling constants? , 2010 .
[27] David Pines,et al. A Collective Description of Electron Interactions. I. Magnetic Interactions , 1951 .
[28] Walter Thiel,et al. Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths , 2015 .
[29] S. Kirpekar,et al. Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C, H), 1J(C, C), 2J(C, H), and 3J(H, H) , 2000 .
[30] Trygve Helgaker,et al. Electron correlation: The many‐body problem at the heart of chemistry , 2007, J. Comput. Chem..
[31] N. Ramsey. Electron Coupled Interactions between Nuclear Spins in Molecules , 1953 .
[32] J. Gauss,et al. Triple excitation effects in coupled-cluster calculations of indirect spin–spin coupling constants , 2001 .
[33] T. Helgaker,et al. Spin–spin coupling constants and triplet instabilities in Kohn–Sham theory , 2010 .
[34] J. Kongsted,et al. Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for several small molecules. , 2012, The journal of physical chemistry. A.
[35] M. Bols,et al. Exploring the relationship between the conformation and pKa: can a pKa value be used to determine the conformational equilibrium? , 2015, Organic & biomolecular chemistry.
[36] Martin J. Packer,et al. A new implementation of the second‐order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene , 1996 .
[37] J. Geertsen,et al. Second-order polarization propagator calculations of indirect nuclear spin-spin coupling tensors in the water molecule , 1984 .
[38] Luca Frediani,et al. The Dalton quantum chemistry program system , 2013, Wiley interdisciplinary reviews. Computational molecular science.
[39] P. Åstrand,et al. Ab Initio Calculation of the Electronic Spectrum of Azobenzene Dyes and Its Impact on the Design of Optical Data Storage Materials , 2000 .
[40] L. Krivdin. Carbon-carbon spin-spin coupling constants: Practical applications of theoretical calculations. , 2018, Progress in nuclear magnetic resonance spectroscopy.
[41] Manabu Oumi,et al. A perturbative correction to restricted open shell configuration interaction with single substitutions for excited states of radicals , 1995 .
[42] J. Gauss,et al. Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels. , 2017, Journal of chemical theory and computation.
[43] Jens Oddershede,et al. Polarization Propagator Calculations , 1978 .
[44] Ove Christiansen,et al. Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene , 2000 .
[45] S. Sauer,et al. On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin–spin coupling constants: some difficult cases , 2018, Theoretical Chemistry Accounts.
[46] J. Olsen,et al. Quadratic response functions in a second-order polarization propagator framework. , 2005, The journal of physical chemistry. A.
[47] Poul Jørgensen,et al. Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies , 1996 .
[48] Jean‐Cyrille Hierso. Indirect nonbonded nuclear spin-spin coupling: a guide for the recognition and understanding of "through-space" NMR J constants in small organic, organometallic, and coordination compounds. , 2014, Chemical reviews.
[49] P. Provasi,et al. The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets , 2001 .
[50] Manabu Oumi,et al. Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction , 1999 .
[51] Trygve Helgaker,et al. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants , 1999 .
[52] P. Sommer-Larsen,et al. Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies , 2000 .
[53] R. Bartlett,et al. Nuclear spin–spin coupling constants evaluated using many body methods , 1986 .
[54] F. Rastrelli,et al. NMR techniques for the investigation of solvation phenomena and non-covalent interactions , 2005 .
[55] S. Sauer,et al. On the discrepancy between theory and experiment for the F-F spin-spin coupling constant of difluoroethyne. , 2012, Physical chemistry chemical physics : PCCP.
[56] M K Johnson,et al. Iron-sulfur proteins: new roles for old clusters. , 1998, Current opinion in chemical biology.