دنبال کردن
Thomas Bondo Pedersen
Thomas Bondo Pedersen
Hylleraas Centre for Quantum Molecular Sciences, Dept. of Chemistry, University of Oslo
ایمیل تأیید شده در kjemi.uio.no - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
17352010
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
15932016
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
14732014
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
4972003
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
4002008
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), 2020‏
3932020
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), 2007‏
3552007
DALTON, a molecular electronic structure program‏
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...‏
Release 1, 63, 2001‏
3512001
Unbiased auxiliary basis sets for accurate two-electron integral approximations‏
F Aquilante, R Lindh, T Bondo Pedersen‏
The Journal of chemical physics 127 (11), 2007‏
3472007
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), 2009‏
2522009
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), 2008‏
2192008
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
216*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
1852004
Density fitting with auxiliary basis sets from Cholesky decompositions‏
TB Pedersen, F Aquilante, R Lindh‏
Theoretical Chemistry Accounts 124 (1-2), 1-10, 2009‏
1802009
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), 2006‏
1792006
Coupled cluster response functions revisited‏
TB Pedersen, H Koch‏
The Journal of chemical physics 106 (19), 8059-8072, 1997‏
1481997
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
1332004
Analytical state-average complete-active-space self-consistent field nonadiabatic coupling vectors: Implementation with density-fitted two-electron integrals and application to …‏
I Fdez. Galván, MG Delcey, TB Pedersen, F Aquilante, R Lindh‏
Journal of Chemical Theory and Computation 12 (8), 3636-3653, 2016‏
1192016
Cholesky decomposition techniques in electronic structure theory‏
F Aquilante, L Boman, J Boström, H Koch, R Lindh, AS de Merás, ...‏
Linear-Scaling Techniques in Computational Chemistry and Physics: Methods …, 2011‏
119*2011
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
1142005
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20