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Molecular electronic-structure theory
T Helgaker, P Jorgensen, J Olsen
John Wiley & Sons, 2013
42552013
Basis-set convergence of correlated calculations on water
T Helgaker, W Klopper, H Koch, J Noga
The Journal of chemical physics 106 (23), 9639-9646, 1997
25921997
Basis-set convergence in correlated calculations on Ne, N2, and H2O
A Halkier, T Helgaker, P Jørgensen, W Klopper, H Koch, J Olsen, ...
Chemical Physics Letters 286 (3-4), 243-252, 1998
22571998
Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants
T Helgaker, M Jaszunski, K Ruud
Chemical Reviews 99, 293-352, 1999
16501999
Excitation energies in density functional theory: An evaluation and a diagnostic test
MJG Peach, P Benfield, T Helgaker, DJ Tozer
The Journal of chemical physics 128 (4), 2008
13842008
The Dalton quantum chemistry program system
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
13252014
Basis-set convergence of the energy in molecular Hartree–Fock calculations
A Halkier, T Helgaker, P Jørgensen, W Klopper, J Olsen
Chemical Physics Letters 302 (5-6), 437-446, 1999
7121999
Recent advances in wave function-based methods of molecular-property calculations
T Helgaker, S Coriani, P Jørgensen, K Kristensen, J Olsen, K Ruud
Chemical reviews 112 (1), 543-631, 2012
6542012
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O
H Koch, HJA Jensen, P Jo/rgensen, T Helgaker
The Journal of chemical physics 93 (5), 3345-3350, 1990
6251990
Assessment of a Coulomb-attenuated exchange–correlation energy functional
MJG Peach, T Helgaker, P Sałek, TW Keal, OB Lutnæs, DJ Tozer, ...
Physical Chemistry Chemical Physics 8 (5), 558-562, 2006
5212006
The CC3 model: An iterative coupled cluster approach including connected triples
H Koch, O Christiansen, P Jo/rgensen, AM Sanchez de Merás, T Helgaker
The Journal of chemical physics 106 (5), 1808-1818, 1997
4701997
Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory
T Helgaker, M Watson, NC Handy
The Journal of Chemical Physics 113 (21), 9402-9409, 2000
4252000
Basis set convergence of the interaction energy of hydrogen-bonded complexes
A Halkier, W Klopper, T Helgaker, P Jo/rgensen, PR Taylor
The Journal of chemical physics 111 (20), 9157-9167, 1999
4221999
Density-functional theory of linear and nonlinear time-dependent molecular properties
P Sałek, O Vahtras, T Helgaker, H Ågren
The Journal of chemical physics 117 (21), 9630-9645, 2002
4132002
The accurate determination of molecular equilibrium structures
KL Bak, J Gauss, P Jørgensen, J Olsen, T Helgaker, JF Stanton
The Journal of Chemical Physics 114 (15), 6548-6556, 2001
4042001
The prediction of molecular equilibrium structures by the standard electronic wave functions
T Helgaker, J Gauss, P Jo/rgensen, J Olsen
The Journal of chemical physics 106 (15), 6430-6440, 1997
4021997
An electronic Hamiltonian for origin independent calculations of magnetic properties
T Helgaker, P Jo/rgensen
The Journal of chemical physics 95 (4), 2595-2601, 1991
3911991
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...
Release 1, 63, 2001
3522001
Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon …
T Helgaker, E Uggerud, HJA Jensen
Chemical Physics Letters 173 (2-3), 145-150, 1990
3191990
The quantum-chemical calculation of NMR indirect spin–spin coupling constants
T Helgaker, M Jaszuński, M Pecul
Progress in Nuclear Magnetic Resonance Spectroscopy 53 (4), 249-268, 2008
2922008
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