Trond Saue
Trond Saue
Researcher, Laboratoire de Chimie et Physique Quantiques, CNRS/Université de Toulouse
Patvirtintas el. paštas - Pagrindinis puslapis
The D alton 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
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
M Iliaš, T Saue
The Journal of chemical physics 126 (6), 2007
Relativistic Hamiltonians for chemistry: A primer
T Saue
ChemPhysChem 12 (17), 3077-3094, 2011
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...
Release 1, 63, 2001
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of chemical physics 152 (20), 2020
On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties
GA Aucar, T Saue, L Visscher, HJ Jensen
The Journal of chemical physics 110 (13), 6208-6218, 1999
The molecular mean-field approach for correlated relativistic calculations
J Sikkema, L Visscher, T Saue, M Iliaš
The Journal of chemical physics 131 (12), 2009
Full four‐component relativistic calculations of NMR shielding and indirect spin–spin coupling tensors in hydrogen halides
L Visscher, T Enevoldsen, T Saue, HJA Jensen, J Oddershede
Journal of computational chemistry 20 (12), 1262-1273, 1999
Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method
T Saue, HJA Jensen
The Journal of chemical physics 111 (14), 6211-6222, 1999
Four‐component relativistic Kohn–Sham theory
T Saue, T Helgaker
Journal of computational chemistry 23 (8), 814-823, 2002
Progress toward the first observation of parity violation in chiral molecules by high‐resolution laser spectroscopy
B Darquié, C Stoeffler, A Shelkovnikov, C Daussy, A Amy‐Klein, ...
Chirality 22 (10), 870-884, 2010
Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers
T Saue, HJA Jensen
The Journal of chemical physics 118 (2), 522-536, 2003
Relativistic four‐component multiconfigurational self‐consistent‐field theory for molecules: Formalism
H Jo/rgen Aa. Jensen, KG Dyall, T Saue, K Fægri Jr
The Journal of chemical physics 104 (11), 4083-4097, 1996
Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation
L Visscher, T Saue
The Journal of Chemical Physics 113 (10), 3996-4002, 2000
Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions
N Ismail, JL Heully, T Saue, JP Daudey, CJ Marsden
Chemical physics letters 300 (3-4), 296-302, 1999
Principles and practices of molecular properties: Theory, modeling, and simulations
P Norman, K Ruud, T Saue
John Wiley & Sons, 2018
Relativistic four-component calculations of indirect nuclear spin–spin couplings in and
T Enevoldsen, L Visscher, T Saue, HJA Jensen, J Oddershede
The Journal of Chemical Physics 112 (8), 3493-3498, 2000
The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states
L Visscher, T Saue, WC Nieuwpoort, K Faegri, O Gropen
The Journal of chemical physics 99 (9), 6704-6715, 1993
Relativistic adiabatic time‐dependent density functional theory using hybrid functionals and noncollinear spin magnetization
R Bast, HJA Jensen, T Saue
International Journal of Quantum Chemistry 109 (10), 2091-2112, 2009
Direct relativistic MP2: properties of ground state CuF, AgF and AuF
JK Laerdahl, T Saue, K Faegri Jr
Theoretical Chemistry Accounts 97, 177-184, 1997
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Straipsniai 1–20