Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD

Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

(2010) Andrey Yachmenev et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

(2010) Patricio F. Provasi et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Study of Nonadditivity Effects: Spin−Spin Coupling Constants for Tetrafluoroethene in Ternary π Complexes

(2010) Janet E. Del Bene et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A theoretical NMR study of ortho and para-substituted benzenes compared with silabenzenes, pyridines and phosphabenzenes

(2010) Ibon Alkorta et al.   MAGNETIC RESONANCE IN CHEMISTRY

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

(2010) Mario R. Silva-Junior et al.   MOLECULAR PHYSICS

Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

(2009) Stephan P. A. Sauer et al.   Journal of Chemical Theory and Computation

A Systematic Comparison of Second-Order Polarization Propagator Approximation and Equation-of-Motion Coupled Cluster Singles and Doubles C−C, C−N, N−N, C−H, and N−H Spin−Spin Coupling Constants†

(2009) Janet E. Del Bene et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons†

(2009) Heidi H. Falden et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin–spin coupling constants

(2008) Alexander A. Auer et al.   CHEMICAL PHYSICS

Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

(2008) Udo Benedikt et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM−CCSD) Spin−Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes

(2008) Janet E. Del Bene et al.   Journal of Chemical Theory and Computation

Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin−Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives

(2008) Janet E. Del Bene et al.   Journal of Chemical Theory and Computation

Vibrational Contributions to Indirect Spin−Spin Coupling Constants Calculated via Variational Anharmonic Approaches

(2008) Mikkel B. Hansen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A computational study of2JHH(gem) indirect spin–spin coupling constants in simple hydrides of the second and third periods

(2008) Ibon Alkorta et al.   MAGNETIC RESONANCE IN CHEMISTRY

19F–19F and 19F–1H spin–spin coupling constants in cyclic FH polymers (FH)n, n=2–6

(2007) Janet E. Del Bene et al.   SOLID STATE NUCLEAR MAGNETIC RESONANCE