Thomas Bondo Pedersen
Thomas Bondo Pedersen
Professor of Chemistry, University of Oslo
Bestätigte E-Mail-Adresse bei kjemi.uio.no
Titel
Zitiert von
Zitiert von
Jahr
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
15692010
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
9502016
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
8652014
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
3662003
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato …
F Aquilante, PÅ Malmqvist, TB Pedersen, A Ghosh, BO Roos
Journal of Chemical Theory and Computation 4 (5), 694-702, 2008
3102008
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...
Release 1, 63, 2001
2892001
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
2852007
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
2162007
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
1712009
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
1662008
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
164*2005
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
1492004
Density fitting with auxiliary basis sets from Cholesky decompositions
TB Pedersen, F Aquilante, R Lindh
Theoretical Chemistry Accounts 124 (1-2), 1-10, 2009
1232009
Fast noniterative orbital localization for large molecules
F Aquilante, T Bondo Pedersen, A Sánchez de Merás, H Koch
The Journal of chemical physics 125 (17), 174101, 2006
1222006
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
1092004
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
1062005
Coupled cluster response functions revisited
TB Pedersen, H Koch
The Journal of chemical physics 106 (19), 8059-8072, 1997
961997
Gauge invariant coupled cluster response theory
TB Pedersen, H Koch, C Hättig
The Journal of chemical physics 110 (17), 8318-8327, 1999
911999
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
822006
Calibration of Cholesky auxiliary basis sets for multiconfigurational perturbation theory calculations of excitation energies
J Boström, MG Delcey, F Aquilante, L Serrano-Andrés, TB Pedersen, ...
Journal of chemical theory and computation 6 (3), 747-754, 2010
782010
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