molecular.bib

@article{Halpertn,
author = {Halpertn, Artur M.},
title = {{Structural and thermodynamic properties of argon dimer}}
}

@article{christoffel-vscf-1982,
author = {Christoffel, K.},
doi = {10.1016/0009-2614(82)80335-7},
journal = {Chem. Phys. Lett.},
number = {2},
pages = {220--224},
title = {{Investigations of self-consistent field, {SCF}, {CI} and virtual state configuration interaction vibrational energies for a model three-mode system}},
url = {http://linkinghub.elsevier.com/retrieve/pii/0009261482803357},
volume = {85},
year = {1982}
}

@article{bowman-vscf-1985,
author = {Romanowski, Hubert and Bowman, Joel M. and Harding, Lawrence B.},
doi = {10.1063/1.448858},
journal = {J. Chem. Phys.},
number = {9},
pages = {4155},
title = {{Vibrational energy levels of formaldehyde}},
volume = {82},
year = {1985}
}

@article{Tully1985,
author = {Tully, J. and Chabal, Y. and Raghavachari, Krishnan and Bowman, Joel M. and Lucchese, R.},
doi = {10.1103/PhysRevB.31.1184},
journal = {Phys. Rev. B},
number = {2},
pages = {1184--1186},
title = {{Infrared linewidths and vibrational lifetimes at surfaces: H on Si(100)}},
url = {http://link.aps.org/doi/10.1103/PhysRevB.31.1184},
volume = {31},
year = {1985}
}

@article{bowman-vscf-1986,
author = {Bowman, Joel M.},
doi = {10.1021/ar00127a002},
journal = {Acc. Chem. Res.},
number = {7},
pages = {202--208},
title = {{The self-consistent-field approach to polyatomic vibrations}},
volume = {19},
year = {1986}
}

@article{bowman-vscf2-1986,
author = {Bowman, Joel M. and Bittman, Joseph S. and Harding, Lawrence B.},
doi = {10.1063/1.451246},
journal = {J. Chem. Phys.},
number = {2},
pages = {911},
title = {{Ab initio calculations of electronic and vibrational energies of HCO and HOC}},
volume = {85},
year = {1986}
}

@article{Aziz1986,
author = {Aziz, Ronald and Slaman, M.J.},
doi = {10.1080/00268978600101501},
journal = {Mol. Phys.},
number = {4},
pages = {679--697},
title = {{The argon and krypton interatomic potentials revisited}},
url = {http://www.informaworld.com/openurl?genre=article\&doi=10.1080/00268978600101501\&magic=crossref||D404A21C5BB053405B1A640AFFD44AE3},
volume = {58},
year = {1986}
}

@article{dunning-gaussian-1989,
  title={Gaussian basis sets for use in correlated molecular calculations. {I}. {T}he atoms boron through neon and hydrogen},
  author={Dunning Jr, Thom H},
  journal={The Journal of Chemical Physics},
  volume={90},
  pages={1007},
  year={1989},
  doi={10.1063/1.456153}
}

@article{Leforestier1991b,
author = {Leforestier, C. and Bisseling, R. H. and Cerjan, C. and Feit, M. D. and Friesner, R. and Guldberg, A. and Hammerich, A. and Jolicard, G. and Karrlein, W. and Meyer, Hans-Dieter},
file = {:Users/ivan/Library/Application Support/Mendeley Desktop/Downloaded/Leforestier et al. - 1991 - A Comparison of Different Propagation Schemes for the Time Dependent Schr\"{o}dinger Equation(3).pdf:pdf},
journal = {J. Comp. Phys.},
number = {1},
pages = {59--80},
title = {{A comparison of different propagation schemes for the time dependent Schr\"{o}dinger equation}},
url = {http://linkinghub.elsevier.com/retrieve/pii/002199919190137A},
volume = {94},
year = {1991}
}

@article{mathe-mctdh-1992,
author = {Manthe, Uwe and Meyer, Hans-Dieter and Cederbaum, Lorenz},
doi = {10.1063/1.463007},
issn = {00219606},
journal = {J. Chem. Phys.},
number = {5},
pages = {3199},
title = {{Wave-packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl}},
url = {http://jcp.aip.org/jcpsa6/v97/i5/p3199\_s1},
volume = {97},
year = {1992}
}

@article{Bowman1993a,
author = {Bowman, Joel M. and Gazdy, Bela and Bentley, Joseph A. and Lee, Timothy J. and Dateo, Christopher E.},
doi = {10.1063/1.465809},
journal = {J. Chem. Phys.},
number = {1},
pages = {308},
title = {{Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of the $\widetilde{A}$-$\widetilde{X}$ emission spectrum}},
volume = {99},
year = {1993}
}

@article{gerber-BPTI-1995,
author = {Roitberg, A and Gerber, R. Benny and Elber, R and Ratner, M.},
doi = {10.1126/science.7539156},
journal = {Science},
number = {5215},
pages = {1319--1322},
title = {{Anharmonic wave functions of proteins: quantum self-consistent field calculations of BPTI}},
volume = {268},
year = {1995}
}

@article{jung-vscf1-1996,
author = {Jung, Joon O. and Gerber, R. Benny},
doi = {10.1063/1.472876},
journal = {J. Chem. Phys.},
number = {24},
pages = {10682},
title = {{Vibrational wave functions and energy levels of large anharmonic clusters: A vibrational SCF study of (Ar)13}},
url = {http://jcp.aip.org/jcpsa6/v105/i24/p10682\_s1},
volume = {105},
year = {1996}
}

@article{jung-vscf2-1996,
author = {Jung, Joon O. and Gerber, R. Benny},
doi = {10.1063/1.472960},
journal = {J. Chem. Phys.},
number = {23},
pages = {10332},
title = {{Vibrational wave functions and spectroscopy of (H2O)n, n=2,3,4,5: Vibrational self-consistent field with correlation corrections}},
volume = {105},
year = {1996}
}

@article{bowman-vscf-cited-1997,
annote = {Most highly-cited paper by Bowman on vibrational states},
author = {Carter, Stuart and Culik, Susan J. and Bowman, Joel M.},
doi = {10.1063/1.474210},
issn = {00219606},
journal = {J. Chem. Phys.},
number = {24},
pages = {10458},
title = {{Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)}},
volume = {107},
year = {1997}
}

@article{Partridge1997,
author = {Partridge, Harry and Schwenke, David W.},
doi = {10.1063/1.473987},
file = {:Users/ivan/work/other/JChemPhys\_106\_4618.pdf:pdf},
issn = {00219606},
journal = {J. Chem. Phys.},
number = {11},
pages = {4618},
title = {{The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data}},
url = {http://link.aip.org/link/JCPSA6/v106/i11/p4618/s1\&Agg=doi},
volume = {106},
year = {1997}
}

@article{Skokov1998a,
author = {Skokov, Sergei and Peterson, Kirk A. and Bowman, Joel M.},
doi = {10.1063/1.476865},
file = {:Users/ivan/Library/Application Support/Mendeley Desktop/Downloaded/Skokov, Peterson, Bowman - 1998 - An accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment.pdf:pdf},
issn = {00219606},
journal = {J. Chem. Phys.},
number = {7},
pages = {2662},
title = {{An accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment}},
url = {http://link.aip.org/link/JCPSA6/v109/i7/p2662/s1\&Agg=doi},
volume = {109},
year = {1998}
}

@article{Raab1999,
author = {Raab, A. and Worth, Graham A. and Meyer, Hans-Dieter and Cederbaum, Lorenz},
doi = {10.1063/1.478061},
file = {:Users/ivan/work/other/JChemPhys\_110\_936.pdf:pdf},
issn = {00219606},
journal = {J. Chem. Phys.},
number = {2},
pages = {936},
title = {{Molecular dynamics of pyrazine after excitation to the S[sub 2] electronic state using a realistic 24-mode model Hamiltonian}},
url = {http://jcp.aip.org/jcpsa6/v110/i2/p936\_s1},
volume = {110},
year = {1999}
}

@article{chaban-vscf-1999,
author = {Chaban, Galina M. and Jung, Joon O. and Gerber, R. Benny},
doi = {10.1063/1.479452},
journal = {J. Chem. Phys.},
number = {5},
pages = {1823},
title = {{Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field}},
url = {http://jcp.aip.org/jcpsa6/v111/i5/p1823\_s1},
volume = {111},
year = {1999}
}

@article{Hochbruck1999,
author = {Hochbruck, Marlis and Lubich, Christian},
doi = {10.1023/A:1022335122807},
journal = {BIT},
fjournal = {BIT Numerical Mathematics},
number = {4},
pages = {620--645},
title = {{Exponential Integrators for Quantum-Classical Molecular Dynamics}},
volume = {39},
year = {1999}
}

@article{drake-helium-1999,
  author={Drake, G. W. F.},
  title={High Precision Theory of Atomic Helium},
  journal={Physica Scripta},
  volume={1999},
  number={T83},
  pages={83},
  year={1999},
  doi={10.1238/Physica.Topical.083a00083},
}

@article{helgaker-molecular-2001,
  title={Molecular Electronic-Structure Theory},
  author={Helgaker, Trygve and J{\o}rgensen, Poul and Olsen, Jeppe and Ratner, Mark A},
  journal={Physics Today},
  volume={54},
  pages={52},
  year={2001}
}


@article{meyer-henon-2002,
author = {Nest, M. and Meyer, Hans-Dieter},
doi = {10.1063/1.1521129},
journal = {J. Chem. Phys.},
number = {23},
pages = {10499},
title = {{Benchmark calculations on high-dimensional Henon-Heiles potentials with the multi-configuration time dependent Hartree (MCTDH) method}},
volume = {117},
year = {2002}
}

@article{Meyer2003,
author = {Meyer, Hans-Dieter and Worth, Graham A.},
doi = {10.1007/s00214-003-0439-1},
journal = {Theor. Chem. Acc.},
fjournal = {Theoretical Chemistry Accounts},
number = {5},
pages = {251--267},
title = {{Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method}},
volume = {109},
year = {2003}
}

@article{meyer-hono-2004,
author = {Richter, Falk and Hochlaf, Majdi and Rosmus, Pavel and Gatti, Fabien and Meyer, Hans-Dieter},
doi = {10.1063/1.1632471},
journal = {J. Chem. Phys.},
number = {3},
pages = {1306--17},
pmid = {15268256},
title = {{A study of the mode-selective trans--cis isomerization in HONO using ab initio methodology.}},
volume = {120},
year = {2004}
}

@article{Huang2005,
author = {Huang, Xinchuan and Braams, Bastiaan J and Bowman, Joel M.},
journal = {J. Chem. Phys.},
number = {4},
pages = {44308},
title = {{Ab initio potential energy and dipole moment surfaces for H5O2 +.}},
url = {http://jcp.aip.org/jcpsa6/v122/i4/p044308\_s1},
volume = {122},
year = {2005}
}

@article{Vendrell2007a,
author = {Vendrell, Oriol and Gatti, Fabien and Lauvergnat, David and Meyer, Hans-Dieter},
doi = {10.1063/1.2787588},
journal = {J. Chem. Phys.},
number = {18},
pages = {184302},
pmid = {18020634},
title = {{Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state.}},
url = {http://jcp.aip.org/jcpsa6/v127/i18/p184302\_s1},
volume = {127},
year = {2007}
}

@article{Vendrell2007,
author = {Vendrell, Oriol and Gatti, Fabien and Meyer, Hans-Dieter},
doi = {10.1063/1.2787596},
issn = {0021-9606},
journal = {J. Chem. Phys.},
number = {18},
pages = {184303},
pmid = {18020635},
title = {{Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics.}},
url = {http://jcp.aip.org/jcpsa6/v127/i18/p184303\_s1},
volume = {127},
year = {2007}
}

@article{Alon2008,
author = {Alon, Ofir and Streltsov, Alexej and Cederbaum, Lorenz},
doi = {10.1103/PhysRevA.77.033613},
file = {:Users/ivan/work/other/PhysRevA.77.033613.pdf:pdf},
issn = {1050-2947},
journal = {Phys. Rev. A},
fjournal = {Physical Review A},
number = {3},
title = {{Multiconfigurational time-dependent Hartree method for bosons: Many-body dynamics of bosonic systems}},
url = {http://pra.aps.org/abstract/PRA/v77/i3/e033613},
volume = {77},
year = {2008}
}

@article{manthe-multilayer-2008,
author = {Manthe, Uwe},
doi = {10.1063/1.2902982},
journal = {J. Chem. Phys.},
number = {16},
pages = {164116},
pmid = {18447430},
title = {{A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.}},
volume = {128},
year = {2008}
}

@book{lubich-moldyn-2008,
address = {{Z\"{u}rich}},
author = {Lubich, Christian},
publisher = {EMS},
title = {{From quantum to classical molecular dynamics: reduced models and numerical analysis}},
year = {2008}
}

@article{Cahill2008,
arxivId = {arXiv:q-bio/0606026v9},
author = {Cahill, Kevin},
journal = {Physics},
number = {5},
pages = {1--7},
title = {{Parametrization of the Hybrid Potential for Pairs of Neutral Atoms}},
volume = {87131},
year = {2008}
}

@article{wtf,
doi = {10.1021/jp902508u},
journal = {J. Phys. Chem. A},
number = {26},
pages = {7173--82},
pmid = {19552473},
publisher = {American Chemical Society},
title = {{Publications of Robert Benny Gerber.}},
url = {http://dx.doi.org/10.1021/jp902508u},
volume = {113},
year = {2009}
}

@book{meyer-mctdh-book-2009,
address = {Weinheim},
author = {Meyer, H.-D. and Gatti, F. and Worth, G. A.},
publisher = {Wiley-VCH},
title = {{Multidimensional Quantum Dynamics: MCTDH Theory and Applications}},
year = {2009}
}

@article{carrington-2007,
  title={{Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions}},
  author={Manzhos, S. and Carrington Jr, T.},
  journal={J. Chem. Phys.},
  volume={127},
  pages={014103},
  year={2007}
}

@article{kuhn-six-dim-potential-1999,
  title={{A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide}},
  author={Kuhn, B. and Rizzo, T.R. and Luckhaus, D. and Quack, M. and Suhm, M.A.},
  journal={J. Chem. Phys.},
  volume={111},
  pages={2565},
  year={1999}
}

@article{partridge1997determination,
  title={{The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data}},
  author={Partridge, H. and Schwenke, D.W.},
  journal={J. Chem. Phys.},
  volume={106},
  pages={4618},
  year={1997}
}

@book{gamess-2005,
title={{Advances in electronic structure theory: GAMESS a decade later}},
author={Dykstra, C.E. and Frenking, G. and Kim, K.S. and Scuseeria, G.E.},
publisher={Elsevier},
address={Amsterdam},
year={2005}
}

@article{bartlett-cc-2007,
  title={Coupled-cluster theory in quantum chemistry},
  author={Bartlett, R. J. and Musia{\l}, M.},
  journal={Reviews of Modern Physics},
  volume={79},
  number={1},
  pages={291},
  year={2007},
  doi={10.1103/RevModPhys.79.291}
}

@misc{mctdh:package,
    author={G. A. Worth and M. H. Beck and A. J{\"a}ckle and
        H.-D. Meyer},
    howpublished={The {MCTDH} {P}ackage, {V}ersion 8.2, (2000).
        H.-D. Meyer, {V}ersion 8.3 (2002), {V}ersion 8.4 (2007).
        {S}ee http://mctdh.uni-hd.de},
    organization={University of Heidelberg, Germany}
}
%mey90:73, man92:3199, bec00:1, mey03:251
% and the MCTDH book, mey09:book
@article{meyer-mctdh-1990,
    title={The Multi-Configurational Time-Dependent {H}artree Approach},
    author={H.-D. Meyer and U. Manthe and L. S. Cederbaum},
    journal={Chem. Phys. Lett.},
    year={1990},
    volume={165},
    pages={73-78}
}

@article{man-mctdhwav-1992,
    title={Wave-Packet Dynamics within the Multiconfiguration {H}artree
        Framework: General Aspects and application to {NOCl}},
    author={U. Manthe and H.-D. Meyer and L. S. Cederbaum},
    journal={J.~Chem.\ Phys.},
    year={1992},
    volume={97},
    pages={3199-3213}
}

@article{bec-mctdhrev-2000,
    author={M. H. Beck and A. J{\"a}ckle and G. A. Worth and H.-D. Meyer},
    title={The multiconfiguration time-dependent {H}artree method: {A} highly efficient algorithm for propagating wavepackets.},
    journal={Phys.\ Rep.},
    year={2000},
    volume={324},
    pages={1--105}
}

@article{meyer-mctdh-2003,
    author={H.-D. Meyer and G. A. Worth},
    title={{Q}uantum molecular dynamics:
        {P}ropagating wavepackets and density operators using the
        multiconfiguration time-dependent {H}artree ({MCTDH}) method},
    journal={Theor.\ Chem.\ Acc.},
    year={2003},
    volume={109},
    pages={251--267}
}

@book{meyer-book-2009,
    editor={H.-D. Meyer and F. Gatti and G. A. Worth},
    title={{Multidimensional Quantum Dynamics:
                MCTDH Theory and Applications}},
    publisher={Wiley-VCH},
    year={2009},
    address={Weinheim}
}

@article{lc-rrbpm-2014,
  title={Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices},
  author={Leclerc, Arnaud and Carrington, Tucker},
  journal={J. Chem. Phys.},
  volume={140},
  number={17},
  pages={174111},
  year={2014},
  url={http://dx.doi.org/10.1063/1.4871981}
}

@article{tc-hrrbpm-2015,
  title={Using Nested Contractions and a Hierarchical Tensor Format to Compute Vibrational Spectra of Molecules with Seven Atoms},
  author={Thomas, Phillip S and Carrington Jr, Tucker},
  journal={J. Phys. Chem. A.},
  year={2015},
  doi={10.1021/acs.jpca.5b10015},
  pages={13074–13091}
}

@article{ac-smolvibr-2011,
  title={Using nonproduct quadrature grids to solve the vibrational {Schr{\"o}dinger} equation in 12D},
  author={Avila, Gustavo and Carrington Jr, Tucker},
  journal={J. Chem. Phys.},
  volume={134},
  number={5},
  pages={054126},
  year={2011},
  url={http://dx.doi.org/10.1063/1.3549817}
}

@article{at-pruned-2011,
  title={Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schr{\"o}dinger equation for C2H4},
  author={Avila, Gustavo and Carrington Jr, Tucker},
  journal={J. Chem. Phys.},
  volume={135},
  number={6},
  pages={064101},
  year={2011},
  url={http://dx.doi.org/10.1063/1.3617249}
}

@article{ben-pruned-2004,
  title={Fast vibrational self-consistent field calculations through a reduced mode--mode coupling scheme},
  author={Benoit, David M},
  journal={J. Chem. Phys.},
  volume={120},
  number={2},
  pages={562--573},
  year={2004},
  url={http://dx.doi.org/10.1063/1.1631817}
}

@article{dt-pruned-2005,
  title={How to choose one-dimensional basis functions so that a very efficient multidimensional basis may be extracted from a direct product of the one-dimensional functions: Energy levels of coupled systems with as many as 16 coordinates},
  author={Dawes, Richard and Carrington Jr, Tucker},
  journal={J. Chem. Phys.},
  volume={122},
  number={13},
  pages={134101},
  year={2005},
  url={http://dx.doi.org/10.1063/1.1863935}
}

@article{bb-contr-1991,
  title={A truncation/recoupling method for basis set calculations of eigenvalues and eigenvectors},
  author={Bowman, Joel M and Gazdy, Bela},
  journal={J. Chem. Phys.},
  volume={94},
  number={1},
  pages={454--460},
  year={1991},
  url={http://dx.doi.org/10.1063/1.460361}
}

@article{bl-floppy-1989,
  title={Theoretical methods for rovibrational states of floppy molecules},
  author={Bacic, Z and Light, John C},
  journal={Annu. Rev. Phys. Chem.},
  volume={40},
  number={1},
  pages={469--498},
  year={1989},
  doi={10.1146/annurev.pc.40.100189.002345}
}

@article{wt-mlmctdh-2003,
  title={Multilayer formulation of the multiconfiguration time-dependent Hartree theory},
  author={Wang, Haobin and Thoss, Michael},
  journal={J. Chem. Phys.},
  volume={119},
  number={3},
  pages={1289--1299},
  year={2003},
  url={http://dx.doi.org/10.1063/1.1580111}
}

@article{pc-chemprec-2001,
  title={Accelerating the calculation of energy levels and wave functions using an efficient preconditioner with the inexact spectral transform method},
  author={Poirier, Bill and Carrington Jr, Tucker},
  journal={J. Chem. Phys.},
  volume={114},
  number={21},
  pages={9254--9264},
  year={2001},
  doi={10.1063/1.1367396}
}

@article{jm-potfit-1996,
  title={Product representation of potential energy surfaces},
  author={J{\"a}ckle, A and Meyer, H-D},
  journal={J. Chem. Phys.},
  volume={104},
  number={20},
  pages={7974--7984},
  year={1996},
  doi={10.1063/1.471513}
}