Seminar im Söllerhaus 2011
Seminar im Söllerhaus 2011
Seminar im Söllerhaus 2011
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Programm<br />
Mittwoch, 2.2.<strong>2011</strong><br />
18.30 Abendessen<br />
<strong>Seminar</strong> <strong>im</strong> <strong>Söllerhaus</strong> <strong>2011</strong><br />
20.00 - 20.25 Lan Cheng (Mainz): Efficient treatment of relativistic effects based on spin separation<br />
of Dirac-Coulomb Hamiltonian<br />
20.25 - 20.50 Karin Fink (Karlsruhe): Quantum chemical calculations on spin transition compounds<br />
Donnerstag, 3.2.<strong>2011</strong><br />
08.00 Frühstück<br />
08.40 - 10.00 Johannes Kästner (Stuttgart) Tutorial: QM/MM and Sampling of Large Systems I<br />
16.40 - 17.05 Werner Gyorffy (Stuttgart): Implementation of CCSD gradients using an integrated<br />
tensor framework (ITF)<br />
17.05 - 17.30 K. R. Shamasundar (Stuttgart): A new internally contracted MRCI based on the<br />
ITF<br />
17.30 - 17.55 Christoph Köppl (Stuttgart): Opt<strong>im</strong>izing automatically generated algorithms for<br />
the ITF<br />
17.55 - 18.20 Werner Schwalbach (Mainz): Direct Perturbation Theory in Sixth Order<br />
18.30 Abendessen<br />
19.30 - 19.55 Ericka C. Barnes (Karlsruhe): A robust genetic algorithm method for the opt<strong>im</strong>ization<br />
of metal clusters<br />
19.55 - 20.20 Mathias Pabst (Mainz): The triplet exc<strong>im</strong>er of naphthalene<br />
20.20 - 20.55 Robin Haunschild (Karlsruhe): Accuracy of reference values
Freitag, 4.2.<strong>2011</strong><br />
08.00 Frühstück<br />
08.40 - 10.00 Johannes Kästner (Stuttgart) Tutorial: QM/MM and Sampling of Large Systems II<br />
16.40 - 17.05 Francesco Evangelista (Mainz): An orbital-invariant internally-contracted<br />
multi-reference coupled cluster approach: theory and benchmark computations<br />
17.05 - 17.30 Matthias Hanauer (Mainz): Internally contracted multi-reference coupled<br />
cluster<br />
17.30 - 17.55 Thomas Jagau (Mainz): Treatment of excited states in multi-reference<br />
coupled-cluster theory<br />
17.55 - 18.20 Leonie Mück (Mainz): Multi-reference coupled-cluster theory for<br />
degenerate open-shell states<br />
18.30 Abendessen<br />
19.30 - 19.55 Filipe Menezes (Stuttgart): First steps towards internally contracted multireference<br />
coupled-cluster theory approx<strong>im</strong>ations<br />
19.55 - 20.20 Konstantinos D. Vogiatzis (Karlsruhe): Interference-corrected explicitly-correlated<br />
second-order perturbation theory<br />
20.20 - 20.55 Toru Shiozaki (Stuttgart): Explicitly correlated multi-reference configuration interaction<br />
for avoided crossings and conical intersections<br />
Samstag, 5.2.<strong>2011</strong><br />
08.00 Frühstück<br />
08.30 - 09.00 Z<strong>im</strong>mer räumen<br />
09.00 - 09.25 Florian Pfeiffer (Stuttgart): A polynomial based vibrational multiconfiguration<br />
self-consistent field program (VMCSCF): Implementation and benchmark calculations<br />
09.25 - 09.50 Filipe Agapito (Stuttgart): Explicitly correlated local coupled cluster for open-shell<br />
systems<br />
09.50 - 10.15 Abschlussdiskussion<br />
10.15 - 10.30 Gruppenfoto
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