Thomas Bondo Pedersen
Thomas Bondo Pedersen
Hylleraas Centre for Quantum Molecular Sciences, Dept. of Chemistry, University of Oslo
Verified email at - Homepage
Cited by
Cited by
MOLCAS 7: the next generation
F Aquilante, L De Vico, N Ferré, G Ghigo, P Malmqvist, P Neogrády, ...
Journal of computational chemistry 31 (1), 224-247, 2010
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
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
Reduced scaling in electronic structure calculations using Cholesky decompositions
H Koch, A Sánchez de Merás, TB Pedersen
The Journal of chemical physics 118 (21), 9481-9484, 2003
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato …
F Aquilante, PĹ Malmqvist, TB Pedersen, A Ghosh, BO Roos
Journal of chemical theory and computation 4 (5), 694-702, 2008
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jřrgensen, J Olsen, K Ruud, H Ĺgren, ...
Release 1, 63, 2001
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
F Aquilante, TB Pedersen, R Lindh
The Journal of chemical physics 126 (19), 194106, 2007
Unbiased auxiliary basis sets for accurate two-electron integral approximations
F Aquilante, R Lindh, T Bondo Pedersen
The Journal of chemical physics 127 (11), 114107, 2007
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
F Aquilante, L Gagliardi, TB Pedersen, R Lindh
The Journal of chemical physics 130 (15), 154107, 2009
DALTON, a molecular electronic structure program
H Agren, DJ Wilson, O Vahtras, PR Taylor, KO Sylvester-Hvid, ...
see http://www. kjemi. uio. no/software/dalton/dalton. html: University of Oslo,, 2005
Accurate ab initio density fitting for multiconfigurational self-consistent field methods
F Aquilante, TB Pedersen, R Lindh, BO Roos, A Sánchez de Merás, ...
The Journal of chemical physics 129 (2), 024113, 2008
Origin invariant calculation of optical rotation without recourse to London orbitals
TB Pedersen, H Koch, L Boman, AMJS de Merás
Chemical physics letters 393 (4-6), 319-326, 2004
Density fitting with auxiliary basis sets from Cholesky decompositions
TB Pedersen, F Aquilante, R Lindh
Theoretical Chemistry Accounts 124 (1-2), 1-10, 2009
Fast noniterative orbital localization for large molecules
F Aquilante, T Bondo Pedersen, A Sanchez de Meras, H Koch
The Journal of chemical physics 125 (17), 174101, 2006
Modern quantum chemistry with [Open] Molcas
F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of chemical physics 152 (21), 214117, 2020
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions
TB Pedersen, AMJ Sánchez de Merás, H Koch
The Journal of chemical physics 120 (19), 8887-8897, 2004
Coupled cluster response functions revisited
TB Pedersen, H Koch
The Journal of chemical physics 106 (19), 8059-8072, 1997
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
J Kongsted, TB Pedersen, M Strange, A Osted, AE Hansen, KV Mikkelsen, ...
Chemical physics letters 401 (4-6), 385-392, 2005
Gauge invariant coupled cluster response theory
TB Pedersen, H Koch, C Hättig
The Journal of chemical physics 110 (17), 8318-8327, 1999
Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide
J Kongsted, TB Pedersen, L Jensen, AE Hansen, KV Mikkelsen
Journal of the American Chemical Society 128 (3), 976-982, 2006
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