Computational Exploration of Energy Landscapes:
Challenges and Solutions

Sunday Morning, Aug 28

Advances in coupled-cluster methods
A. I. Krylov, Organizer, Presiding

8:20 Introductory Remarks
8:30 Addition by subtraction in coupled-cluster theory: A reinvestigation of the CI/CC interface. R. J. Bartlett, M. Musial
9:10 Ab initio calculations of optical rotation of conformationally flexible molecules. T. D. Crawford
9:50 Noniterative coupled-cluster methods for bond breaking, diradicals, and excited electronic states. P. Piecuch, M. Wloch, J. R. Gour, K. Kowalski, A. Kinal, M. Lodriguito, M. J. McGuire
10:30 Intermission
10:50 Transition metal chemistry: Towards accurate energetic description. J. Determan, S. Yockel, T. Grimes, M. A. Omary, P. S. Bagus, T. R. Cundari, A. K. Wilson
11:30 EOM-IP-CC and EOM-EA-CC methods applied to charge transfer reactions. P. A. Pieniazek, A. I. Krylov, S. E. Bradforth

Sunday Afternoon, Aug 28

Multi-reference and bond-breaking methods
C. D. Sherrill, Organizer, Presiding

1:20 Examination of single- and multi-reference methods for the calculation of potential surfaces. J. Olsen
2:00 Third-order generalized Van Vleck multireference perturbation theory. M. R. Hoffmann, Y. G. Khait
2:40 Accurate probes of potential energy surfaces. M. S. Gordon, T. J. Dudley, Z. Gan, L. Bytautas, K. Ruedenberg, T. Nagata
3:20 Intermission
3:40 Landscapes in elementary F + diatom and triatom reactions: Potential surfaces and state-resolved experiments. D. J. Nesbitt, M. P. Deskevich, A. Zolot, M. Ziemkiewicz
4:20 Hybrid correlation models based on active-space partitioning: Correcting MP2 theory for bond-breaking reactions. A. D. Bochevarov, C. D. Sherrill

Monday Morning, Aug 29

Novel approaches to electron correlation and new algorithms
P. Piecuch, Presiding

8:20 Canonical mean-field theory: beyond Hartree-Fock. G K.-L. Chan
9:00 Two-electron reduced density matrix theory for potential energy surfaces. D. A. Mazziotti
9:40 Exploring potential energy surfaces with explicitly correlated methods. E. F. Valeev
10:20 Intermission
10:40 MrXC: A New Numerical Method to Speed Up DFT Calculations. J. Kong, S. T. Brown, L. Fusti-Molnar
11:20 Nuclear-electronic orbital approach: Including nuclear quantum effects in electronic structure calculations. S. Hammes-Schiffer

Monday Afternoon, Aug 29

Spectroscopy from potential energy surfaces
T. D. Crawford, Presiding

1:20 Global ab initio potential energy surfaces using permutational symmetry. J. M. Bowman, B. J. Braams, A. Brown, X. Huang, Z. Jin, S. Park, Z. Xie
2:00 Reliable spectroscopic constants for CCH-, NH2-, and their isotopomers from an accuate potential energy function. T. J. Lee, D. W. Schwenke, C. E. Dateo, G. M. Chaban
2:40 Toward complete spectroscopy of small molecules. A. G. Csaszar, J. Tennyson, V. Szalay
3:20 Intermission
3:40 The role of vibrations in the conformational identification of water cluster landscapes. J. S. Francisco
4:20 Improving semiempirical Hamiltonians for reaction dynamics. D. Troya

Monday Evening, Aug 29

Sci-Mix Poster Session
8:00-10:00

Tuesday Afternoon, Aug 30

Dynamic exploration of potential energy surfaces
S. Tretiak, Presiding

1:20 Optimization of molecular clusters and supramolecular assemblies using inverse power coordinates. P. Pulay, J. Baker
2:00 Semiclassical nonadiabatic dynamics with quantum trajectories. V. A. Rassolov, S. Garashchuk
2:40 Quantum photochemistry: Coupled potential energy surfaces and dynamics. D. G. Truhlar, S. Nangia, O. Tishchenko, C. Zhu, A. W. Jasper, R. Valero
3:20 Intermission
3:40 Direct quantum chemical molecular dynamics simulations for the fullerene self-assembly process in carbon plasma: the potential energy landscape. G. Zheng, S. Irle, K. Morokuma
4:20 Fast algorithms for ab initio molecular dynamics. J. M. Herbert, M. Head-Gordon

Wednesday Morning, Aug 31

Nonadiabatic and non-Born-Oppenheimer approaches
G. K.-L. Chan, Presiding

8:20 Adiabatic and nonadiabatic excited state dynamics in large molecular clusters. S. Tretiak
9:00 Two- and three-state conical intersections in complex systems. S. Matsika
9:40 Escaping the double cone. Construction and applications of gateway coordinates. D. R. Yarkony
10:20 Intermission
10:40 Ab initio potential energy surfaces, nonadiabaticity, and dynamics of hydrogen bonded complexes containing radicals. G. Dhont, A. Fishchuk, J. A. Klos, P. E. S. Wormer, G. C. Groenenboom, A. van der Avoird
11:20 First principles dynamics of electronically excited trans-1,3-butadiene: Understanding ultrafast time resolved photoelectron spectra. B. G. Levine, T. J. Martinez

Wednesday Afternoon, Aug 31

Potential energy functions for biologically relevant systems
S. R. Gwaltney, Presiding

1:20 Quantum chemical and mixed quantum mechanics/molecular mechanics modeling of protein energy landscapes. R. A. Friesner
2:00 Examining reaction processes in macromolecular systems. B. R. Brooks, H. L. Woodcock
2:40 Improvements in the CHARMM all-atom force fields for biomolecules. A. D. MacKerell Jr.
3:20 Intermission.
3:40 Correlated ab initio QM/MM studies on enzymes. W. Thiel
4:20 Induction and dispersion interactions via MAME distributed polarizabilities: polarization and hydrogen bonding in water. E. V. Tsiper

Wednesday Evening, Aug 31

Physical Chemistry Poster Session
7:30-10:00

Thursday Morning, Sep 1

Biological systems, combustion, and radicals
S. Matsika, Presiding

8:20 Lesions in DNA subunits: Radicals derived from the guanine-cytosine base pair. P. P. Bera, H. F. Schaefer III
9:00 Linear and non-linear spectroscopy of Biological systems: Theory and Experiment. I. R. Gould
9:40 Accurate a priori kinetics for radical-radical reactions. S. J. Klippenstein, L. B. Harding
10:20 Intermission.
10:40 QM/MM potential energy surfaces for modeling mechanisms of enzymatic reactions. A. Nemukhin, B. Grigorenko, I. A. Topol, S. K. Burt
11:20 Energy landscapes of multi-resolution protein models: Implications for the detection and generation of near-native structures. M. S. Lee, M. Olson

Thursday Afternoon, Sep 1

Advances in methodology
V. Rassolov, Presiding

1:40 A fast and smooth local coupled-cluster algorithm. J. Subotnik, M. Head-Gordon
2:00 Multicentered integrated QM:QM methods for weakly bound clusters: An efficient and accurate 2-body:n-body treatment of H-bonding and interactions. G. S. Tschumper
2:40 Towards chemical accuracy for non-equilibrium structures of molecules. L. Bytautas, K. Ruedenberg, T. Nagata, M. S. Gordon
3:00 Parallelization of the coupled-perturbed CASSCF equations and their use in evaluating multi-reference derivative quantities. T. J. Dudley, R. M. Olson, M. W. Schmidt, M. S. Gordon
3:20 Intermission.
3:40 QM/MM Computations of Molecular Oscillations in Heme Proteins. M. Freindorf, T. R. Furlani, J. Kong
4:00 Potential energy surfaces via an integral direct multi-reference singles and doubles configuration interaction method. A. B. Szilva, E. A. Carter
4:20 Molecular dynamics using ab initio potential-energy surfaces generated from a neural network / trajectory method. D. I. Doughan, L. M. Raff, M. G. Rockley