13th European Seminar on Computational Methods in Quantum Chemistry Smolenice

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

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]

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

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

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

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

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

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

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.

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

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

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

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

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 14^th Seminar Chairman and
                               closing of the conference by B. Sutcliffe
19:00                      Conference Dinner

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

Organizers
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
uachnoga@savba.sk

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]

Contact
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

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]

Transportation
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

by TRAIN
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

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
SWIFT (BIC): SUBASKBX
IBAN: SK4881800000007000008485
please indicate in your payment your name and "CMQC" [back to top]

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

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