Teoretisk Kemi Kungl. Tekniska Högskolan (KTH) Laboratory of Theoretical Chemistry Royal Institute of Technology

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Announcement of 2 MOLPROP Meetings

MIDTERM Review Meeting
and the
Second Network Coordination Meeting
for the European HPRN network Molecular Properties and Molecular Materials HPRN-2000-00013 (MOLPROP)

Index

• General
• Agenda for the MOLPROP MIDTERM Review Meeting
• Agenda for the MOLPROP Second Network Coordination Meeting
• Registration
• Hotel Accomodation
• Getting here

General information

Agenda for the MOLRPOP MIDTERM Review

Location: Gentofte Conference Center, Copenhagen.
Date: 24/1-25/1 2002

Categories:
HYRs = Hired Young Researchers
Seniors = EU official, Co-ordinator, node and task leaders
Others

Thursday 24/1 13.00

• 11.00 - Registration
• 12.00 - 13.30 Lunch

Session 1. 13.30 - 16.30 All (Room 1)

• 13.30 - 13.40 Commission Representative: Welcome and Introduction.
• 13.40 - 14.40 Co-ordinator's Report.
• 14.40 - 14.50 Short Break

Session 2. 14.50 - 18.30

Parallel A: HYRs, Seniors (Room 1)

• 14.50 - 16.20 Young researcher presentations: 6*15 (12 + 3) minutes.

	Stefano Corni
	Branislav Jansik
	Rafael Soriano Jarti
	Dan Jonsson
	Michael Patzsche
	Filip Pawlowski

• 16.20 - 16.50 Coffee Break
• 16.50 - 18.05 Young researcher presentations: 5*15 (12 + 3) minutes.

	Magdalena Pecul
	Thomas Bondo Pederson
	Oscar Rubio-Pons
	Pawel Salek
	Mark Watson

• 18.05 - 18.30 Presentations of newly hired YRs: 3*8 minutes.

	Miroslav Ilias
	Laban Pettersson
	Zilvinas Rinkevcius

Parallel B: Others (Room 2)

• 14.50 - 15.35 Tutorial 1: Kurt Mikkelsen

Methods for investigating systems in condensed phases.

• 15.35 - 16.20 Tutorial 2: Trygve Helgaker

Direct optimization of the atomic-orbital density matrix in Hartree-Fock and Kohn-Sham theories



• 16.20 - 16.50 Coffee Break


• 16.50 - 17.35 Tutorial 3: Dage Sundholm

Qauntum Dots

• 17.35 - 18.20 Tutorial 4: Jurgen Gauss

Coupled-Cluster Treatment of Electronically Excited States

• 18.30 - 18.40 Short Break

Session 3. Seniors (Room 1)

• 18.40 - 19.30 Senior meeting on organisational issues.

• 19.30 Dinner followed by Open Discussions.

Friday 25/1

Session 4. 9.00 - 10.30

Parallel A: HYRs + Others (Room 1)

• 9.00 - 10.00 Discussion between the Commission Representative and young researchers.

Parallel B: Seniors (Room 2)

• 9.00 - 10.00 Senior meeting on organisational issues.

• 10.00 - 10.30 Coffee Break

Session 5. 10.30 - 12.00

Parallel A: Seniors (Room 1)

• 10.30 - 12.00 Discussion of the future of the network between the Commission

Representative, the Co-ordinator and the scientists in charge.

Parallel B: HYRs + Others (Room 2)

• 10.30 - 11.15 Tutorial 5: Kenneth Ruud

Vibrational effects on molecular properties.

• 11.15 - 12.00 Tutorial 6: Patrick Norman

Some recent developments of response theory.

• 12.00 - 12.30 Co-ordinator: Sum-up of the network meeting and Closing. (All, Room 1)

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Agenda for the MOLPROP Second Network Coordination Meeting

Friday 25/1

• 14.30 - 16.30 Session 1 4*30 minutes

  Kenneth Ruud	:	An MCSCF linear response polarizable continuum model
  Pawel Salek	:	Implementation of Density functional theory in Dalton
  Mark Watson	:	Linear Scaling of Coulomb Integrals using Multipole Expansions
  Solvejg Jorgensen	:	Chemical Properties of Molecules in a heterogeneous environment.

• 16.30 - 17.00 Coffee Break
• 17.00 - 19.00 Session 2 4*30 minutes

  Sonia Coriani:	Ab initio investigation of magnetochiral birefringence
  Jesper Pedersen:	Reduced scaling in 4-component relativistic calculations.
  Miroslav Ilias:	Inclusion of spin-orbit effects upon two-component spinors
  Zilvinas Rinkevcius:	Molecular gyromagnetic tensors in two-component density functional theory

• 19.00 Dinner

Saturday 26/1

• 9.00 - 10.30 Session 3: 3*30 minutes

  Stefano Corni:	Full CI studies of energy levels and recombination rates in Semiconductor Quantum Dots
  Chiara Cappelli:	The Cotton-Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a Density Functional approach to high-order mixed electric and magnetic properties
  Francesco Faglioni:	Understanding parity violation in molecular systems

• 10.30 - 11.00 Coffee Break
• 11.00 - 12.30 Session 4: 3*30 minutes

  Thomas Bondo Pedersen:	Rovibrational spectra of the Ar-CO van der Waals complex
  Javier López Cacheir:	Intermolecular interactions in van der Waals complexes
  Magdalena Pecul:	The calculations of Raman and VROA intensities

• 12.30 - 14.00 Lunch
• 14.00 - 15.20 Session 5: 4*20 minutes

  Olav Vahtras:	Calculations of zero-field splitting parameters
  Peter Macak:	Structure-to-property relations in two-photon absorption
  Peter Cronstrand:	Few-state models in two-photon and excited state absorption
  AlexanderBaev:	Dynamics of two-photon absorption by molecules and solutions

• 15.20 - 15.40 Coffee Break
• 15.40 - 16.40 Session 6: 3*20 minutes

  Michael Patzschke:	Fully relativistic calculations on Bi(V)compounds
  Mikael P. Johansson:	Electron Densities in the Haems of Cytochrome c Oxidase
  Toke Winther:	Improvement in the g-factor decription by the means of QED

• 16.40 Closing.

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Registration

The obligatory participation fee is 1828 DKR per person. It includes all meals from lunch 24/1 up to and including dinner 26/1. In addition there is a cost of 730 DKR per night if you stay at the Gentofte hotel.
(1 EURO ~ 8 DKR)

Payment should be made latest 10/1 2002 directly to :

Nordea Bank Danmark A/S
Nørregaardsvej 2
2800 Lyngby

To the following account and SWIFT code

SE nr. 54 39 92 19
swift code UNIBDKKK
Bank reg.nr. 2228
Account nr. 8300-002-043

Deadline of registration is 21/12 2001.

You register by filling out the registration form.

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Hotel Accomodation

The meetings and the accomodation take place at Gentofte Hotel in Copenhagen, Gentoftegade 29, DK-2820 Gentofte, Denmark
(www.gentoftehotelcopenhagen.dk/gentofte/gentofte01.html)

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Getting there

Local information and map of Gentofte.

Transport from Copenhagen airport/train station