Morning Session, Monday June 10 2013



8.00-8.45    Registration



Session 1: Chairman: Per-Olof Åstrand


8.45    Welcome and opening of conference


9.00    CCSD(T) Divide-Expand-Consolidate

            Poul Jørgensen (Aarhus University, Denmark)


9.30    Linear- and sublinear-scaling HF, DFT, and MP2 methods

Christian Ochsenfeld (Ludwig-Maximilians-Universität (LMU) München, Germany)


10.00  First-Principles Prediction of Crystal Structures, Spectra, and Phase Transitions

            So Hirata (University of Illinois, USA)


10.30  Molecular Electronics and Molecular Properties using Quantum-Classical Methods

            Kurt V.Mikkelsen (University of Copenhagen, Denmark)



11.00-11.30     Coffee break



Session 2: Chairman: David J. Wilson



11.30  Quantum chemical determination of nuclear quadrupole moments

            Pekka Pyykkö (University of Helsinki, Finland)


12.00  The NMR indirect nuclear spin–spin coupling constant of the HD molecule

            Michal Jaszunski (Polish Academy of Sciences, Poland)


12.30  Non-perturbative calculation of magnetic properties

Erik Tellgren (University of Oslo, Norway)



13.00-14.30     Lunch




Afternoon Session, Monday June 10 2013




Session 3: Chairman: Dirk Andrae



14.30  Relativistic configuration interaction calculation of EPR g-tensors

            Hans Jørgen Aa.Jensen (University of Southern Denmark, Denmark)


15.00  Long-range retardation of relativistic interatomic potentials

            Bogumil Jeziorski (University of Warszawa, Poland)


15.30  Heavy-atom-on-light-atom effects in NMR parameters

            Magdalena Pecul (University of Warszawa, Poland)


16.00  The relativistic two-electron atom

            Trond Saue (CNRS/Université Paul Sabatier, Toulouse, France)




16.30-17.00     Coffee break



Session 4: Chairman: Stephan P.A. Sauer



17.00  Quasi-Variational Coupled Cluster Theory

            Peter J.Knowles (University of Cardiff, United Kingdom)


17.30  Unitary Group-Adapted State-Specific and State-Universal Multi-Reference Coupled Cluster Approach: Formalisms and Pilot Applications

Debashis Mukherjee (Indian Association for the Cultivation of Science, Kolkata, India)


18.00  Natural and unnatural orbitals

            Per-Åke Malmqvist (University of Lund, Sweden)



19.00-20.30     Dinner




20.30-22.30  Poster session




Morning Session, Tuesday June 11 2013




Session 5: Chairman: Frank Jensen



8.30    Algorithms for Ensemble Density Functional Theory: A Second Order optimization Method and Linear response Theory

            Jeppe Olsen (Aarhus University, Denmark)


9.00    Beyond the Orbital Pardigm: A New Mean-Field Method for Strong Correlation Using Antisymmetric Products of Nonorthogonal Geminals

            Paul Ayers (McMaster University, Canada)


9.30    Extrapolating from model systems to physical systems

            Andreas Savin (CNRS and UPMC Sorbonne University, France)


10.00  Double Hybrid Functionals and the Adiabatic Connection

Andrew M.Teale (University of Nottingham, United Kingdom)



10.30-11.00     Coffee break



Session 6: Chairman: Rika Kobayashi



11.00  Embedding wavefunction calculations in density functional theory

            Fred Manby (University of Bristol, United Kingdom)


11.30  Can we use the environment to control and regulate excited state processes in supramolecular systems?

            Benedetta Mennucci (University of Pisa, Italy)



12.00  Solvation and Chiroptical Properties

            T.Daniel Crawford (Virgina Tech, USA)





12.30-14.30     Lunch




Afternoon Session, Tuesday June 11 2013




Session 7: Chairman: Heike Fliegl



14.30  Nonlinear electronic chirooptical spectroscopies: theory and experiment

            Antonio Rizzo (IPCR-CNR, Pisa, Italy)


15.00  Coupled-Cluster Studies of Electronically Excited States Biochromophores

            Dage Sundholm (University of Helsinki, Finland)


15.30  (Damped) Response Methods for x-ray absorption spectroscopy, photoionization cross sections and other “exotic” molecular spectroscopies

            Sonia Coriani (University of Trieste, Italy)


16.00  A capacitance-polarizability quantum mechanical molecular mechanical approach for linear response properties

            Hans Ågren (Royal Institute of Technology, Stockholm)



16.30-17.00     Coffee break



Session 8: Chairman: Ole Swang



17.00  Reaction dynamcs — The interplay between force and inertia in chemistry

            Einar Uggerud (University of Oslo, Norway)


17.30  Keeping it short: a gzip for wave functions

            Peter R. Taylor (University of Melbourne, Australia)


18.00  Bohr’s route to the quantum atom: 1911 - 1913

            Reidun Renstrøm (University of Agder, Norway)




18.30  General Assembly for the Division of Computational Chemistry of the Norwegian Chemical Society




20.00-                        Conference banquet

Morning Session, Wednesday June 12 2013


Session 9: Chairman: Emmanuel Fromager



9.00    Explicitly Correlated Computations: The Lithium Thiophene Benchmark

            Willem M.Klopper (Karslruhe Institute of Technology, Germany)


9.30    Non-Born--Oppenheimer Quantum Chemistry with Explicitly

Correlated Gaussians

            Ludwik Adamowicz (University of Arizone, USA)


10.00  Theory Meets Experiment: Quantum-Chemical Calculations for Rotational Spectroscopy

            Jürgen Gauss (University of Mainz, Germany)



10.30-11.00     Coffee break



Session 10: Chairman: Thomas Kjærgaard



11.00  Looking at the dynamics of metal fragments grafted on silica

            Odile Eisenstein (CNRS and University of Montpellier, France)


11.30  C1-symmetric bis(imino)pyridine cobalt complexes: electronic structure and catalytic properties

            Kathrin Hopmann (University of Tromsø, Norway)


12.00  A Fruitful Collaboration between Computation and Experiment: Investigation of 
Transesterification Reactions Using Bifunctional Organic Catalysts

            Julia Rice (IBM Almaden, USA)



12.30-14.00     Lunch




Afternoon Session, Wednesday June 12 2013




Session 11: Chairman: Vidar Remi Jensen



14.00  Multi-level coupled cluster models

            Henrik Koch (Norwegian University of Science and Technology, Norway)


14.30  Molecular properties in the random phase approximation

            Thomas B.Pedersen (University of Oslo, Norway)


15.00  Perturbed Atoms in Molecules and Solids: the PATMOS model

            Inge Røeggen (University of Tromsø)


15.30  Modeling of chemical effects in x-ray photoelectron spectroscopy

            Knut J.Børve (University of Bergen, Norway)



16.00   Coffee/departure


Published May 28, 2013 5:36 PM - Last modified June 9, 2013 11:37 PM