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Results: 1-25 | 26-30
Results: 1-25/30
Efficient evaluation of one-center three-electron Gaussian integrals
Authors: Wind, P Helgaker, T Klopper, W
Citation: P. Wind et al., Efficient evaluation of one-center three-electron Gaussian integrals, THEOR CH AC, 106(4), 2001, pp. 280-286
Chemical accuracy from 'Coulomb hole' extrapolated molecular quantum-mechanical calculations
Authors: Bak, KL Halkier, A Jorgensen, P Olsen, J Helgaker, T Klopper, W
Citation: Kl. Bak et al., Chemical accuracy from 'Coulomb hole' extrapolated molecular quantum-mechanical calculations, J MOL STRUC, 567, 2001, pp. 375-384
Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree-Fock theory
Authors: Larsen, H Helgaker, T Olsen, J Jorgensen, P
Citation: H. Larsen et al., Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree-Fock theory, J CHEM PHYS, 115(22), 2001, pp. 10344-10352
Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner
Authors: Larsen, H Olsen, J Jorgensen, P Helgaker, T
Citation: H. Larsen et al., Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner, J CHEM PHYS, 115(21), 2001, pp. 9685-9697
Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models
Authors: Hennum, AC Klopper, W Helgaker, T
Citation: Ac. Hennum et al., Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models, J CHEM PHYS, 115(16), 2001, pp. 7356-7363
The accurate determination of molecular equilibrium structures
Authors: Bak, KL Gauss, J Jorgensen, P Olsen, J Helgaker, T Stanton, JF
Citation: Kl. Bak et al., The accurate determination of molecular equilibrium structures, J CHEM PHYS, 114(15), 2001, pp. 6548-6556
Highly accurate ab initio computation of thermochemical data
Authors: Helgaker, T Klopper, W Halkier, A Bak, KL Jorgensen, P Olsen, J
Citation: T. Helgaker et al., Highly accurate ab initio computation of thermochemical data, UNDERS CH R, 22, 2001, pp. 1-30
Accurate molecular geometries of the protonated water dimer
Authors: Auer, AA Helgaker, T Klopper, W
Citation: Aa. Auer et al., Accurate molecular geometries of the protonated water dimer, PHYS CHEM P, 2(10), 2000, pp. 2235-2238
Perspective on "Neue berechnung der energie des heliums im grundzustande, sowie des tiefsten terms von ortho-helium" - Hylleraas EA (1929) Z Phys 54: 347-366
Authors: Helgaker, T Klopper, W
Citation: T. Helgaker et W. Klopper, Perspective on "Neue berechnung der energie des heliums im grundzustande, sowie des tiefsten terms von ortho-helium" - Hylleraas EA (1929) Z Phys 54: 347-366, THEOR CH AC, 103(3-4), 2000, pp. 180-181
Gauge-origin independent magneto-optical activity within coupled cluster response theory
Authors: Coriani, S Hattig, C Jorgensen, P Helgaker, T
Citation: S. Coriani et al., Gauge-origin independent magneto-optical activity within coupled cluster response theory, J CHEM PHYS, 113(9), 2000, pp. 3561-3572
Nuclear shielding constants by density functional theory with gauge including atomic orbitals
Authors: Helgaker, T Wilson, PJ Amos, RD Handy, NC
Citation: T. Helgaker et al., Nuclear shielding constants by density functional theory with gauge including atomic orbitals, J CHEM PHYS, 113(8), 2000, pp. 2983-2989
Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory
Authors: Helgaker, T Watson, M Handy, NC
Citation: T. Helgaker et al., Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory, J CHEM PHYS, 113(21), 2000, pp. 9402-9409
Hartree-Fock and Kohn-Sham atomic-orbital based time-dependent response theory
Authors: Larsen, H Jorgensen, P Olsen, J Helgaker, T
Citation: H. Larsen et al., Hartree-Fock and Kohn-Sham atomic-orbital based time-dependent response theory, J CHEM PHYS, 113(20), 2000, pp. 8908-8917
Divergence in Moller-Plesset theory: A simple explanation based on a two-state model
Authors: Olsen, J Jorgensen, P Helgaker, T Christiansen, O
Citation: J. Olsen et al., Divergence in Moller-Plesset theory: A simple explanation based on a two-state model, J CHEM PHYS, 112(22), 2000, pp. 9736-9748
Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations
Authors: Bak, KL Jorgensen, P Olsen, J Helgaker, T Klopper, W
Citation: Kl. Bak et al., Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations, J CHEM PHYS, 112(21), 2000, pp. 9229-9242
Direct optimization of the AO density matrix in Hartree-Fock and Kohn-Shamtheories
Authors: Helgaker, T Larsen, H Olsen, J Jorgensen, P
Citation: T. Helgaker et al., Direct optimization of the AO density matrix in Hartree-Fock and Kohn-Shamtheories, CHEM P LETT, 327(5-6), 2000, pp. 397-403
The accuracy of molecular dipole moments in standard electronic structure calculations
Authors: Bak, KL Gauss, J Helgaker, T Jorgensen, P Olsen, J
Citation: Kl. Bak et al., The accuracy of molecular dipole moments in standard electronic structure calculations, CHEM P LETT, 319(5-6), 2000, pp. 563-568
Basis-set convergence of the two-electron Darwin term
Authors: Halkier, A Helgaker, T Klopper, W Olsen, J
Citation: A. Halkier et al., Basis-set convergence of the two-electron Darwin term, CHEM P LETT, 319(3-4), 2000, pp. 287-295
Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies
Authors: Bak, KL Jorgensen, P Olsen, J Helgaker, T Gauss, J
Citation: Kl. Bak et al., Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies, CHEM P LETT, 317(1-2), 2000, pp. 116-122
Highly accurate calculations of molecular electronic structure
Authors: Klopper, W Bak, KL Jorgensen, P Olsen, J Helgaker, T
Citation: W. Klopper et al., Highly accurate calculations of molecular electronic structure, J PHYS B, 32(13), 1999, pp. R103-R130
Solvent effects on the NMR parameters of H2S and HCN
Authors: Mikkelsen, KV Ruud, K Helgaker, T
Citation: Kv. Mikkelsen et al., Solvent effects on the NMR parameters of H2S and HCN, J COMPUT CH, 20(12), 1999, pp. 1281-1291
The calculation of molecular geometrical properties in the Hellmann-Feynman approximation
Authors: Bakken, V Helgaker, T Klopper, W Ruud, K
Citation: V. Bakken et al., The calculation of molecular geometrical properties in the Hellmann-Feynman approximation, MOLEC PHYS, 96(4), 1999, pp. 653-671
Basis set convergence of the interaction energy of hydrogen-bonded complexes
Authors: Halkier, A Klopper, W Helgaker, T Jorgensen, P Taylor, PR
Citation: A. Halkier et al., Basis set convergence of the interaction energy of hydrogen-bonded complexes, J CHEM PHYS, 111(20), 1999, pp. 9157-9167
Basis-set convergence of the molecular electric dipole moment
Authors: Halkier, A Klopper, W Helgaker, T Jorgensen, P
Citation: A. Halkier et al., Basis-set convergence of the molecular electric dipole moment, J CHEM PHYS, 111(10), 1999, pp. 4424-4430
Rovibrationally averaged magnetizability, rotational g factor, and indirect spin-spin coupling of the hydrogen fluoride molecule
Authors: Astrand, PO Ruud, K Mikkelsen, KV Helgaker, T
Citation: Po. Astrand et al., Rovibrationally averaged magnetizability, rotational g factor, and indirect spin-spin coupling of the hydrogen fluoride molecule, J CHEM PHYS, 110(19), 1999, pp. 9463-9468
Risultati: 1-25 | 26-30