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Scientific Program
of the Pulay Conference
May 29
– June 3, 2007
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TUESDAY, May 29,
2007
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17:15 –
17:30
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Official Opening
(Star Auditorium)
Henry
F. Schaefer III, conference organizer
Ferenc
Hudecz, Rector of Eötvös University (ELTE)
Norbert Kroó, Vice President of the Hungarian Academy of Sciences
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Section: Techniques of MQM (Star Auditorium)
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17:30 –
18:05
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O1
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William A. Goddard
(Pasadena, CA, U.S.A.)
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Chair: Emily
Carter
(Princeton, NJ, U.S.A.)
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First Principles
Approaches to Design of Materials with Applications to Catalysis,
Nanoelectronics, Fuel Cells, and Pharma
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18:05 –
18:40
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O2
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Reinhart
Ahlrichs
(Karlsruhe, Germany)
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Chair: Roger D. Amos
(Canberra, Australia)
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Clusters of
Boron: Experimental and DFT Treatment of B12-B30
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18:40 –
19:15
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O3
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Debashis
Mukherjee
(Kolkata, India)
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Chair: Péter
Surján
(Budapest, Hungary)
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Recent Advances
in State-Specific Multi-Reference Coupled Cluster Formalism
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19:30 –
21:00
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Welcome
Reception (Széchenyi
Restaurant, Grand Hotel Margitsziget)
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WEDNESDAY,
May 30, 2007
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Section: Analytic Derivatives (Star Auditorium)
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9:00 –
9:20
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H1
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Wilfried Meyer
(Kaiserslautern, Germany)
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Chair: Svein
Saebo
(Missisippi State, MS, U.S.A.)
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Early
Developments of Analytic Techniques
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9:20 –
9:55
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O4
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Mihály Kállay
(Budapest, Hungary)
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Chair: Svein
Saebo
(Missisippi State, MS, U.S.A.)
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Coupled-Cluster
Gradients and Beyond
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9:55 – 10:30
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O5
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Shigeru Nagase
(Okazaki, Japan)
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Chair: Krishnan
Raghavachari
(Bloomington, IN, U.S.A.)
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MP2 Energy and
Gradient Calculations
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10:30 –
11:00
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Coffee break (Ground floor foyer)
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Section: Electron Correlation (Star Auditorium)
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11:00 –
11:35
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O6
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Peter M. W. Gill
(Canberra, Australia)
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Chair: Yundong
Wu
(Hong Kong and Beijing, China)
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Electron
Correlation: A Hungarian Dance in Three Movements
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11:35 –
12:10
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O7
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Edward Valeev
(Blacksburg, VA, U.S.A.)
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Chair: Gregory
S. Tschumper
(University, MS, U.S.A.)
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Efficient
Explicitly Correlated R12 Methods Using Gaussian Geminals
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12:10 –
14:00
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Lunch break (Platan Restaurant)
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Section: Techniques of MQM (Star Audotorium)
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14:00 –
14:35
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O8
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Jürg Hutter
(Zürich, Switzerland)
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Chair: Walter
Thiel
(Mülheim, Germany)
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First-Principles
Simulation of Liquids
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14:35 –
15:10
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O9
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Leo Radom
(Sydney, Australia)
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Chair: William
L. Jorgensen
(New Haven, CT, U.S.A.)
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Transition-Metal-Free
Hydrogenation
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15:10 –
15:45
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O10
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Julia E. Rice
(San Jose, CA, U.S.A.)
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Chair: T. Daniel
Crawford
(Blacksburg,VA, U.S.A.)
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Modeling
Reactions in Solution: Importance and Complexity
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15:45 –
16:15
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Coffee break (Ground
floor foyer)
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16:15 – 16:50
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O11
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Trygve Helgaker
(Oslo, Norway)
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Chair: Sourav
Pal
(Pune, India)
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The Calculation
of Molecular Properties of Large Systems
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16:50 –
17:25
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O12
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Paul von Rague
Schleyer
(Athens, GA, U.S.A.)
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Chair: Peter R.
Schreiner
(Giessen, Germany)
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Estimating
Virtual Quantities: Aromaticity, Strain, Conjugation, Hyperconjugation, and
Branching
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17:25 –
18:00
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O13
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Tom Ziegler
(Calgary, Canada)
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Chair: Klaus
Ruedenberg
(Ames, IA, U.S.A.)
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Time-Dependent
Density Functional Theory As a Practical Tool in the Study if MCD and CD
Spectra of Transition Metal Complexes. Implementations and Applications
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18:30 –
21:00
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Poster session
of conference chairs (Jasmine Room)
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THURSDAY, May 31,
2007
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Section: Techniques of MQM (Star
Auditorium)
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9:00 –
9:20
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H2
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Nicholas C.
Handy
(Cambridge, U.K.)
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Chair: Sue M.
Colwell
(Cambridge, U.K.)
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DFT and Plane
Waves
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9:20 –
9:55
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O14
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Kim Baldridge
(Zürich, Switzerland)
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Chair: Sue M.
Colwell
(Cambridge, U.K.)
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Structure,
Dynamics and Properties of Aromatic Materials Based on Corannulene
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9:55 – 10:30
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O15
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Bernard Brooks
(Bethesda, U.S.A.)
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Chair: Weston T.
Borden
(Denton, TX, U.S.A.)
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Techniques for
Improved Sampling and Free Energies Estimation in Examining Raection Pathways
for Macromolecular Systems
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10:30 –
11:00
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Coffee break
(Ground floor foyer)
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11:00 –
11:35
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O16
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Gustavo Scuseria
(Houston, TX, U.S.A.)
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Chair: Zvonimir
Maksic
(Zagreb, Croatia)
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Hybrid Functionals for Solid-State Systems
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11:35 –
12:10
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O17
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Mark S. Gordon
(Ames, IA, U.S.A.)
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Chair: Michael
E. Colvin
(Merced, CA, U.S.A.)
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Exploring Energy
Landscapes: From Coupled Cluster to Model Potentials
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12:10 –
12:45
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O18
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Kimihiko Hirao
(Tokyo, Japan)
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Chair: Peter A.
Schwerdtfeger
(Auckland, Australia)
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Molecular Theory
for Large Systems
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12:45 –
14:30
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Lunch break
(Platan Restaurant)
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Section: Electron Correlation (Star
Auditorium)
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14:30 –
15:05
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O19
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Wesley D. Allen
(Athens, GA, U.S.A.)
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Chair: Jack
Simons
(Utah, U.S.A.)
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State-Specific
Multireference Coupled Cluster Theories: Chemical Applications of New
Production-Level Methods and High-Order Excitation Studies of Model Systems
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15:05 – 15:40
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O20
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Wim Klopper
(Karlsruhe, Germany)
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Chair: Miroslav
Urban
(Bratislava, Slovakia)
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Quintuple-Zeta
Quality Correlation Energies with Triple-Zeta Basis Sets
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15:40 – 16:15
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O21
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Rodney J.
Bartlett
(Gainesville, FL, U.S.A.)
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Chair: Josef
Paldus
(Waterloo, Canada)
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Is There
Something Better than CCSD(T) for Molecular Applications?
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16:15 –
16:45
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Coffee break
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16:45 – 17:20
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O22
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Martin
Head-Gordon
(Berkeley, CA, U.S.A.)
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Chair: Elfriede
Kraka
(Stockton, CA, U.S.A.)
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New Electronic
Structure Methods for Large Reactive Radicals and Diradicals
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17:20 –
17:55
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O23
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Jozef Noga
(Bratislava, Slovakia)
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Chair: Garnet
Chan
(Ithaca, NY, U.S.A.)
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MP2-R12 Versus
Dual Basis MP2 Theory
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18:30 –
21:00
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Poster session
(Jasmine Room)
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FRIDAY, June 1,
2007
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Section: Structure and Spectroscopy (Star
Auditorium)
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9:00 –
9:20
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H3
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Ian M. Mills
(Reading, United Kingdom)
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Chair: James E. Boggs
(Austin, TX, U.S.A.)
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Quantum Chemical
Computation of Force Fields and Molecular Spectra
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9:20 –
9:55
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O24
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John F. Stanton
(Austin, Texas, U.S.A.)
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Chair: James E.
Boggs
(Austin, TX, U.S.A.)
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NO3:
The Molecule without a Structure
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9:55 –
10:30
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O25
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Eric Oldfield
(Urbana-Champaign, IL, U.S.A.)
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Chair: Jürgen
Gauss
(Mainz, Germany)
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How Peter Pulay
Helped Me Become an Applied Quantum Chemist
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10:30 –
11:00
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Coffee break
(Ground-floor foyer)
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11:00 –
11:35
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O26
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David C. Clary
(Oxford, U.K.)
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Chair: Peter R.
Taylor
(Warwick, United Kingdom)
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Quantum
Calculations on the Conformations of Biomolecules
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11:35 –
12:10
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O27
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Sharon
Hammes-Schiffer
(University Park, PA,
U.S.A.)
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Chair: Miriam
Karni
(Haifa, Israel)
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Nuclear-Electronic
Orbitals Approach: Including Nuclear Quantum Effects in Electronic Structure
Calculations
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12:10 –
12:45
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O28
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Pavel Rosmus
(Marne la Vallée, France)
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Chair: Josef
Michl
(Boulder, CO, U.S.A.)
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Nuclear Dynamics
in Degenerate Electronic States: Spectroscopy and ab Initio Calculations for
Pseudorotating B3 and C3+
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12:45 – 15:05
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Lunch break
(Platan Restaurant)
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15:05 –
15:40
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O29
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Werner
Kutzelnigg
(Bochum, Germany)
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Chair: Pekka
Pyykkö
(Helsinki, Finland)
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Which Masses are
Vibrating or Rotating in a Molecule?
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15:40 –
16:15
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O30
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Frederick R.
Manby
(Bristol, United Kingdom)
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Chair: Peter J. Knowles
(Cardiff, United Kingdom)
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Extension of
Gas-Phase Methods to Condensed Phase Problems
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16:15 –
16:50
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O31
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Martin Quack
(Zürich, Switzerland)
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Chair: Gernot
Frenking
(Marburg, Germany)
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Recent Results
in Molecular Quantum Chemical Kinetics from Spectroscopy: Symmetry
Conservation and Beyond
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19:30 –
22:30
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Conference
banquet – cruise on the Danube
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SATURDAY, June 2,
2007
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Section: Dynamics and Reactions (Star
Auditorium)
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9:00 –
9:20
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H4
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Gabriel
Balint-Kurti
(Bristol, United Kingdom)
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Chair: Michael
E. Robb
(London, United Kingdom)
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Molecular
Dynamics and Quantum Chemistry
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9:20 – 9:55
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O32
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Michele
Parrinello
(Zürich, Switzerland)
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Chair: Michael
E. Robb
(London, United Kingdom)
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Second
Generation Car-Parrinello Method
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9:55 – 10:30
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O33
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Hans Lischka
(Vienna, Austria)
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Chair: Ron
Shepard
(Argonne, IL, U.S.A.)
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Watching the
Motion of Molecules in Excited States: From Ethylene to Retinal Models and
Excited-State Intramolecular Proton Transfer
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10:30 –
11:00
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Coffee break
(Ground floor foyer)
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11:00 –
11:35
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O34
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H. Bernhard
Schlegel
(Detroit, MI, U.S.A.)
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Chair: Stefan
Grimme
(Münster, Germany)
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Exploring
Potential Energy Surfaces with ab Initio Molecular Dynamics
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11:35 –
12:10
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O35
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William C. Swope
(San Jose, CA, U.S.A.)
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Chair: Jerzy
Leszczynski
(Jackson, MS, U.S.A.)
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Protein Folding
Studied by Computer Simulation on Blue Gene at IBM
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12:10 –
12:45
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O36
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Hans-Joachim
Werner
(Stuttgart, Germany)
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Chair: Kenneth
Ruud
(Tromsø, Norway)
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The Effect of
Local Approximations on the Calculation of Molecular Properties and Reaction
Energies
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12:45 –
14:30
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Lunch break
(Platan Restaurant)
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Section: Techniques of MQM (Star Auditorium)
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14:30 –
15:05
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O37
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Jan M. L. Martin
(Rehovot, Israel)
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Chair: Thom H.
Dunning
(Champaign, IL, U.S.A.)
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W4 Theory:
Confident Sub-kJ /mol Accuracy Computational Thermochemistry
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15:05 –
15:40
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O38
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Laura Gagliardi
(Geneva, Switzerland)
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Chair: Manuel
Yáñez
(Madrid, Spain)
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Multiconfigurational Quantum Chemistry for
Actinide Containing Systems: From Isolated Molecules to Condensed Phase
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15:40 –
16:15
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O39
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C. David
Sherrill
(Atlanta, GA, U.S.A.)
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Chair: Anna
Krylov
(Los Angeles, CA, U.S.A.)
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Hybrid and Macroconfiguration Coupled-Cluster
Methods
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16:15 –
16:45
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Coffee break
(Ground floor foyer)
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16:45 –
17:20
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O40
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Troy van Voorhis
(Cambridge, MA, U.S.A.)
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Chair: Alejandro
Toro-Labbe
(Santiago, Chile)
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Exploring
Electronic Structure with Constrained Density Functional Theory
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17:20 –
17:55
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O41
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Ming Wah Wong
(Singapore)
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Chair: Kwang S.
Kim
(Pohang, Korea)
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π*- π*
Interaction in Sulfur and Oxygen Chemistry
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17:55 –
18:30
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O42
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Krzysztof
Wolinski
(Lublin, Poland)
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Chair: Frank
Neese
(Bonn, Germany)
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Geometry
Optimization andVibrational Harmonic Frequency Calculations with a Dual Basis
Set Approach
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18:30 –
21:00
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Poster session
(Jasmine Room)
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SUNDAY, June 3,
2007
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Section: Techniques of MQM (Star Auditorium)
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9:00 –
9:35
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O43
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István Mayer
(Budapest, Hungary)
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Chair: Attila G.
Császár
(Budapest, Hungary)
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Energy
Partitioning Schemes
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9:35 –
10:10
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O44
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János Ángyán
(Nancy, France)
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Chair: Attila G.
Császár
(Budapest, Hungary)
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Density
Functionals with Range Separation: The DFT Heaven without Jacob’s Ladder
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10:10 –
10:45
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O45
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Ellak von
Nagy-Felsobuki
(Callaghan, Australia)
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Chair: Attila G.
Császár
(Budapest, Hungary)
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Ab Initio
Rovibrational Spectrum of BeH22+ Using IC-MRCI Property
Surfaces
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10:45 –
11:15
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Coffee break
(Ground floor foyer)
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11:15 – 11:50
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O46
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George Bacskay
(Sydney, Australia)
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Chair: Péter G.
Szalay
(Budapest, Hungary)
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Quantum Chemical
Computations of Spectroscopic Constants, Oscillator Strengths, and Radiative
Lifetimes
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11: 50 –
12:25
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O47
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Gyula Tasi
(Szeged, Hungary)
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Chair: Péter G.
Szalay
(Budapest, Hungary)
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Titles to be
announced
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12: 25 – 13:00
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O48
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Peter Pulay
(Fayetteville, AR, U.S.A.)
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Chair: Péter G.
Szalay
(Budapest, Hungary)
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Large Coupled
Cluster Calculations on Inexpensive Parallel Computers: Applications to Weak
Interactions
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13:00 –
13:10
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Closing ceremony (Star Auditorium)
Géza
Fogarasi, conference organizer
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