13th European Seminar on Computational Methods in Quantum Chemistry
Smolenice, Slovak republic 21. - 25. 9. 2005

[NEW - BUS TRANSPORTATION DETAILS] [General Information] [Program] [Deadlines] [Posters][Organizers] [Advisory Programme Committee] [Contact] [Speakers] [Other Participants] [Location and Accommodation] [Transportation] [Registration fee] [Strasbourg seminars] [Links]

For bus transportation (from Bratislava to Smolenice) please 
download the map with instructions here
[back to top]

General Information
Primary objective of the seminar is the presentation and critical discussion of methodological progress in computational quantum chemistry, in particular presentation of new algorithms, tests of methods and examples of novel applications of the existing techniques. By tradition, this seminar is not publicly announced, and the number of (invited) participants during the last ten years varied from 55-80. Beside about 30 talks, poster session is planned. The seminar is sponsored by the European Commission. [back to top]

Program (download here)

Wednesday, September 21

17:00                     Bus shuttle from Bratislava to Smolenice
15:00 – 20:00
20:00                     Dinner and Get together drinks

Thursday, September 22

07:30 – 08:50        Breakfast
08:50 – 09:00        Opening Remarks 

09:00 – 10:30        Session 1   Chair: T. Helgaker

  W. Kutzelnigg          Nakatsuji theorem, Nooijen conjecture, and constrained
                               coupled-cluster theory

  H. Koch                  General correlated rotations and orbital correlation - some new
                               concepts in electronic structure theory

  P. Surján                Diagonalization-free energy calculations: Hartree-Fock
                               and beyond

10:30 – 11:00        Coffee Break 

11:00 – 12:30        Session 2   Chair: Ch. Marian

  M. Barysz               Two-component relativistic methods for the heaviest elements
  J. Komasa               High precision calculations on relativistic and QED energy of
                               a-few-electron systems
  M. Reiher               Infinite-order Douglas-Kroll-Hess theory

13:00                      Lunch

15:00 – 16:30        Session 3   Chair: P. Szalay

  T. Fleig                   Multi-reference electron correlation methods in the relativistic
                               4-component regime
  J. Pittner                 New developments in the multireference Brillouin-Wigner
                               coupled cluster method
  J. van Lenthe          Multi Reference CEPA Approaches

16:30 – 17:00        Coffee Break

17:00 – 18:30        Session 4   Chair: P. Taylor

  W. Klopper              New correlation factors for explicitly-correlated electronic
  S. Ten-No               Explicitly correlated Slater-type geminal theory
  H.-J. Werner           Local explicit correlation methods

19:00                      Dinner

20:30 – 22:00        Poster Session

Friday, September 23

07:30 – 09:00        Breakfast
09:00 – 10:30        S
ession 5   Chair: M. Urban

  R.J. Bartlett            Addition by subtraction in coupled-cluster theory:
                               A reconsideration of the coupled-cluster/CI interface

A. Auer                  On the usage of local orbitals for approximated
                               coupled cluster methods
  M. Kállay                Perturbative treatment of higher excitations in
                               coupled-cluster theory

10:30 – 11:00        Coffee Break 

11:00 – 12:30        Session 6   Chair: I. Hubač

  J. Olsen                  Examination of single- and multi-reference methods for the
                               calculation of potential surfaces
  S. Evangelisti          Local orbitals for quasi-degenerate systems
  P. Neogrády           Coupled cluster study of spectroscopic constants of the alkali metal
                               diatomics: Ground and the singlet excited states of
Na2, NaLi, NaK,
                               and NaRb.

13:00                      Lunch

13:45 – 17:00        Free afternoon or organized trip to the cave Driny

17:00 – 17:30        Coffee

17:30 – 18:30        Session 7   Chair: J. Gauss

  S. Coriani               Recent developments in the determination of molecular properties
  B. Champagne        Nonlinear optical properties of chiral Liquids - computational
                               methods and applications 

19:00                      Dinner


Saturday, September 24

07:30 – 09:00        Breakfast
09:00 – 10:30
        Session 8   Chair: P. Knowles

  J. Vaara                  Supermolecular calculations of intermolecular interaction effects
                               on NMR properties: Examples on liquid water and gaseous xenon
  O. Malkina           
  Visualization of nuclear spin-spin coupling pathways by real-space

  Ch. van Wüllen       Quantum chemical investigations on iron (III) and copper (II)
                               catalyzed Michael Reactions

10:30 – 11:00        Coffee Break 

11:00 – 12:30        Session 9   Chair: M. M. Rohmer

  I. Grabowski         Accurate orbital-dependent correlation and exchange-correlation
                               potentials from non-iterative ab initio DFT calculations

B. Jeziorski          Density functional theory of van der Waals forces
L. Seijo                 Mosaico: A technique for linear-scaling energy optimization
                               in semiempirical, HF, and DFT calculations

13:00                      Lunch

15:00 – 16:30        Session 10   Chair: S. Kucharski

  P. Rosmus              The electronic ground states potential energy surfaces of small
                               molecules: routine calculations?
  L. Wiesenfeld          Reactivity with transition states and angular momenta
  R. Moszynski           State of the art ab initio studies of photoassociation schemes
                               for production of cold calcium molecules

16:30 – 17:00        Coffee Break 

17:00 – 18:30        Session 11   Chair: W. P. Kraemer

  A. Rizzo                 Two-photon circular dichroism: A response theory approach
                               to non-linear properties of chiral systems

  A. G. Császár         Toward complete ab initio spectroscopy of small molecules
  H. Lischka              High-level multireference ab initio theory applied to on-the-fly
                               dynamics: the photochemistry of the C=C bond


18:30                      Election of the 14th Seminar Chairman and
                               closing of the conference by B. Sutcliffe
                 Conference Dinner

Sunday, September 25

07:30 – 09:00         Breakfast
09:30                      Bus d
eparture from Smolenice to Bratislava

 [back to top]

Abstracts (in .pdf, .tex or .doc please send to cmqc@savba.sk ): July 31, 2005 [back to top]

The maximum size of a poster should be 100 cm horizontally and 130 cm vertically [back to top]

Jozef Noga
Institute of Inorganic Chemistry
Slovak Academy of Sciences
Dúbravská cesta 9
SK-84536 Bratislava, Slovakia
phone: +(421-2)-59410-417, fax: +(421-2)-59410-444

Vladimir Kellö
Department of Physical Chemistry
Faculty of Natural Sciences
Comenius University
Mlynska dolina CH1
SK-84215 Bratislava, Slovakia
phone: +(421-2)-60296-553, fax: +(421-2)-65429064
kelloe@fns.uniba.sk [back to top]

Advisory Programme Committee
Andrzej Sadlej (Torun)
Péter Szalay (Budapest)
Miroslav Urban (Bratislava) [back to top]

Zdena Kapisinska
Conference secretariat
email: cmqc@savba.sk
tel: +421-2-59410401
fax: +421-2-59410444 [back to top]



Alexander Auer Germany abstract
Rodney J. Bartlett USA abstract
Maria Barysz Poland abstract
Sonia Coriani Italy abstract
Attila G. Császár Hungary abstract
Stefano Evangelisti France abstract
Timo Fleig Germany abstract
Ireneusz Grabowski Poland abstract
Benoît Champagne Belgium abstract
Bogumil Jeziorski Poland abstract
Mihály Kállay Hungary abstract
Wim Klopper Germany abstract
Henrik Koch Norway abstract
Jacek Komasa Poland abstract
Werner Kutzelnigg Germany abstract
Hans Lischka Austria abstract
Olga Malkina Slovakia abstract
Robert Moszynski Poland abstract
Pavel Neogrady Slovakia abstract
Jeppe Olsen Denmark abstract
Jiří Pittner Czech republic abstract
Markus Reiher Germany abstract
Antonio Rizzo Italy abstract
Pavel Rosmus France abstract
Luis Seijo Spain abstract
Péter Surján Hungary abstract
Seiichiro Ten-No Japan abstract
Juha Vaara Finland  abstract
Christoph van Wüllen Germany abstract, abstract
Hans-Joachim Werner Germany abstract
Laurent Wiesenfeld France   abstract

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Other Participants

David L. Cooper United Kingdom
Christopher J. Cramer USA abstract
Ivan Černušák Slovakia abstract
Ondrej Demel Czech republic abstract
Francesco Ferrante Italy abstract
Laura Gagliardi Italy abstract
Jürgen Gauss Germany abstract
Michael Hanrath Germany abstract
Trygve Ulf Helgaker Norway
Filip Holka Slovakia abstract
Ivan Hubač Slovakia
Miroslav Iliáš France abstract
Branislav Jansík Italy abstract
Ralph Jaquet Germany abstract
Michal Jaszunski Poland abstract
Darek Kedziera Poland abstract
Stanislav Kedžuch Slovakia
Peter J. Knowles United Kingdom abstract
Wolfgang Kraemer Germany
Stanislaw Kucharski Poland abstract
Roland Lindh Sweden abstract
Christel Marian Germany
Irina Malkin Ondik Germany abstract
Vladimir G. Malkin Slovakia
Matúš Milko Slovakia abstract
Michal Pitoňák Slovakia
Cristina Puzzarini Italy abstract
Timo J. Rajamäki Finland abstract
Michal Repisky Slovakia
Marie-Madeleine Rohmer France abstract
Andrzej J. Sadlej Poland
Jan Smydke Czech republic abstract
Michal Straka Finland abstract
Dage Sundholm Finland abstract
Brian T. Sutcliffe Belgium
Ágnes Szabados Hungary
Péter G. Szalay Hungary
Peter R. Taylor United Kingdom abstract
Milan Uhlar Slovakia
Pierre  Valiron  France
Joop van Lenthe Netherlands

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Location and Accommodation
The workshop will be held in the castle of Smolenice, a village approximately 60 km north-east from Bratislava, the capital of the Slovak Republic. The castle is owned by the Slovak Academy of Sciences and has already been the site of many national and international scientific conferences.

It is planned that during the workshop all the participants will be accommodated in the Castle. Since there is a limited number of single bed rooms, some of the participants will probably have to share the room. We hope that this inconvenience will be well compensated by the charm athmosphere in the Castle. Alternative accomodation might be available in the villages around. [back to top]

Smolenice is reachable:
by AIR
- to the Vienna/Schwechat Airport, then by bus, car or train to Bratislava
- to the M.R. Štefánik Airport, Bratislava

by CAR from
- route Bratislava - Pezinok -Častá - Smolenice; distance: 50 km; class 1 road
- motorway Bratislava - Trnava – further via class 1 road Trnava - Trstín – Smolenice;: distance 75 km

route "Bratislava - Trnava" , in Trnava change to route" Trnava - Smolenice".  For train connections click here

by BUS
a shuttle bus will be available. Departure to Smolenice on 21. 09. 2005:
- at 17:00 from Bratislava City Centre (the exact location to be specified later)
- at 17:30 from Bratislava Airport 

For a detailed map click here  [back to top]

Registration fee
Registration fee payable at the desk or via wire transfer.

Wire transfer details:
Account holder: Ustav anorganickej chemie SAV
Address: Dúbravska cesta 9, 845 36 Bratisalva, Slovak Republic
Bank Name: Vseobecna uverova banka, a.s.
Bank Address: Mlynske Nivy 1, 829 90 Bratislava, Slovakia
IBAN: SK4881800000007000008485 
please indicate in your payment your name and "CMQC" [back to top]

Strasbourg seminars

Year Location Organisers # attendants # countries # of lectures
1969 Strasbourg, 
G.H.F. Diercksen
A. Veillard
25 9 16
1972 Strasbourg, 
G.H.F. Diercksen
B.T. Sutcliffe
A. Veillard
24 8 19
1975 Strasbourg, 
G.H.F. Diercksen
B.T. Sutcliffe
A. Veillard
30 12 26
1978 Örenäs,
B.O. Roos 40 14 32
1981 Groningen,
The Netherlands
P.Th van Duijnen
W.C. Nieuwpoort
41 13 27
1984 Tegernsee
W.P. Kraemer
R. Beardsworth
33 6 30
1987 York,
B.T. Sutcliffe 39 8 32
1990 Gl. Avernaes,
J. Oddershede 46 14 35
1993 Girona,
R. Carbo 53 16 42
1996 Strasbourg, 
C. Daniel
M.M. Rohmer
73 14 50
1999 Zakopane, 
B. Jeziorski 83 15 41
2002 Utrecht, 
The Netherlands
J.H. van Lenthe
W.M. Klopper
60 14 32
2005 Smolenice,
Jozef Noga
Vladimir Kellö
75 18 32

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- Institute of Inorganic Chemistry, Slovak Academy of Sciences

- Department of Physical Chemistry, Faculty Natural Sciences Comenius University

- Congress Centre Smolenice, Slovak Academy of Sciences  

- Slovak Academy of Sciences  

- general information about Slovakia 

- travel guide through Slovakia

- another usefull site about Slovakia

- The Driny Cave, National Nature Monument

- weather forecast for Bratislava [back to top]

updated 14. 09. 2005