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Results: 1-11 |
Results: 11
The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies
Authors: Byrd, EFC Sherrill, CD Head-Gordon, M
Citation: Efc. Byrd et al., The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies, J PHYS CH A, 105(42), 2001, pp. 9736-9747
Systematic study of selected diagonalization methods for configuration interaction matrices
Authors: Leininger, ML Sherrill, CD Allen, WD Schaefer, HF
Citation: Ml. Leininger et al., Systematic study of selected diagonalization methods for configuration interaction matrices, J COMPUT CH, 22(13), 2001, pp. 1574-1589
Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules
Authors: Sinnokrot, MO Sherrill, CD
Citation: Mo. Sinnokrot et Cd. Sherrill, Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules, J CHEM PHYS, 115(6), 2001, pp. 2439-2448
The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules
Authors: Cohen, RD Sherrill, CD
Citation: Rd. Cohen et Cd. Sherrill, The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules, J CHEM PHYS, 114(19), 2001, pp. 8257-8269
Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doublesmodel
Authors: Gwaltney, SR Sherrill, CD Head-Gordon, M Krylov, AI
Citation: Sr. Gwaltney et al., Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doublesmodel, J CHEM PHYS, 113(9), 2000, pp. 3548-3560
Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene
Authors: Sherrill, CD Byrd, EFC Head-Gordon, M
Citation: Cd. Sherrill et al., Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene, J CHEM PHYS, 113(4), 2000, pp. 1447-1454
Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
Authors: Krylov, AI Sherrill, CD Head-Gordon, M
Citation: Ai. Krylov et al., Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models, J CHEM PHYS, 113(16), 2000, pp. 6509-6527
Is Moller-Plesset perturbation theory a convergent ab initio method?
Authors: Leininger, ML Allen, WD Schaefer, HF Sherrill, CD
Citation: Ml. Leininger et al., Is Moller-Plesset perturbation theory a convergent ab initio method?, J CHEM PHYS, 112(21), 2000, pp. 9213-9222
The configuration interaction method: Advances in highly correlated approaches
Authors: Sherrill, CD Schaefer, HF
Citation: Cd. Sherrill et Hf. Schaefer, The configuration interaction method: Advances in highly correlated approaches, ADV QUANT C, 34, 1999, pp. 143-269
On the performance of density functional theory for symmetry-breaking problems
Authors: Sherrill, CD Lee, MS Head-Gordon, M
Citation: Cd. Sherrill et al., On the performance of density functional theory for symmetry-breaking problems, CHEM P LETT, 302(5-6), 1999, pp. 425-430
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
Authors: Krylov, AI Sherrill, CD Byrd, EFC Head-Gordon, M
Citation: Ai. Krylov et al., Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model, J CHEM PHYS, 109(24), 1998, pp. 10669-10678
Risultati: 1-11 |