Bowman, JM,Carrington, Jr. T,Meyer, H‐D.Variational quantum approaches for computing vibrational energies of polyatomic molecules.Mol Phys 2008, 106:2145–2182.

Heislbetz, S,Rauhut, G.Vibrational multiconfiguration self‐consistent field theory: Implementation and test calculations.J Chem Phys 2010, 132:124102.

Seidler, P,Sparta, M,Christiansen, O.Vibrational coupled cluster response theory: A general implementation.J Chem Phys 2011, 134:054119.

Matyus, E,Simunek, J,Csaszar, AG.On the variational computation of a large number of vibrational energy levels and wave functions for medium‐sized molecules.J Chem Phys 2009, 131:074106.

Ramesh, SG,Sibert, EL.Combination of perturbative and variational methods for calculating molecular spectra: Calculation of the ν = 3‐5 ch stretch overtone spectrum of chf3.J Chem Phys 2006, 103:114307.

Virshup, A,Punwong, C,Pogorelov, T,Lindquist, B,Ko, C,Martinez, T.Photodynamics in complex environments: Ab initio multiple spawning quantum mechanical/molecular mechanical dynamics.J Phys Chem B 2009, 113:3280.

Kosloff, R.Time‐dependent quantum‐mechanical methods for molecular dynamics.J Phys Chem 1988, 92:2087.

Marquardt, R,Quack, M,Thanopoulos, I,Luckhaus, D.Tunneling dynamics of the NH chromophore in NHD_{2} during and after coherent infrared excitation.J Chem Phys 2003, 118:643–658.

Worth, GA,Beck, MH,Jäckle, A,Meyer, H‐D,The MCTDH Package, Version 8.2, (2000). H‐D. Meyer, Version 8.3 (2002), Version 8.4 (2007). See http://mctdh.uni‐hd.de/.

Light, JC.%22Discrete variable representations in quantum dynamics%22. In:Broeckhove, J,Lathouwers, L, eds.Time‐Dependent Quantum Molecular Dynamics.New York: Plenum; 1992, pp. 185–199.

Light, JC,Carrington, Jr. T.Discrete variable representations and their utilization.Adv Chem Phys 2000, 114:263–310.

Meyer, H‐D,Manthe, U,Cederbaum, LS.The multi‐configurational time‐dependent Hartree approach.Chem Phys Lett 1990, 165:73–78.

Manthe, U,Meyer, H‐D,Cederbaum, LS.Wave‐packet dynamics within the multicon‐figuration Hartree framework: General aspects and application to NOCl.J Chem Phys 1992, 97:3199–3213.

Beck, MH,Jäckle, A,Worth, GA,Meyer, H‐D.The multi‐configuration time‐dependent Hartree (MCTDH) method: A highly efficient algorithm for propagating wave packets.Phys Rep 2000, 324:1–105.

Meyer, H‐D,Worth, GA.Quantum molecular dynamics: Propagating wavepackets and density operators using the multiconfiguration time‐dependent Hartree (MCTDH) method.Theor Chem Acc 2003, 109:251–267.

Meyer, H‐D,Gatti, F,Worth, GA, eds.Multidimensional Quantum Dynamics: MCTDH Theory and Applications.Weinheim: Wiley‐VCH; 2009.

Beck, MH,Meyer, H‐D.An efficient and robust integration scheme for the equations of motion of the multiconfiguration time‐dependent Hartree (MCTDH) method.Z Phys D 1997, 42:113–129.

Manthe, U.On the integration of the multi‐configurational time‐dependent Hartree (MCTDH) equations of motion.Chem Phys 2006, 329:168–178.

Hammerich, AD,Manthe, U,Kosloff, R,Meyer, H‐D,Cederbaum, LS.Time‐dependent photodissociation of methyl iodide with five active modes.J Chem Phys 1994, 101:5623.

Fang, J‐Y,Guo, H.Multiconfiguration time‐dependent hartree studies of the CH_{3}I/MgO photodissociation dynamics.J Chem Phys 1994, 101:5831–5840.

Worth, GA,Meyer, H‐D,Cederbaum, LS.The effect of a model environment on the S_{2} absorption spectrum of pyrazine: A wavepacket study treating all 24 vibrational modes.J Chem Phys 1996, 105:4412.

Zöllner, S,Meyer, H‐D,Schmelcher, P.Correlations in ultracold trapped few‐boson systems: Transition from condensation to fermionization.Phys Rev A 2006, 74:063611.

Zöllner, S,Meyer, H‐D,Schmelcher, P.Tunneling dynamics of a few bosons in a double well.Phys Rev A 2008, 78:013621.

Zöllner, S,Meyer, H‐D,Schmelcher, P.Composite fermionization of one‐dimensional bose‐bose mixtures.Phys Rev A 2008, 78:013629.

Zöllner, S,Meyer, H‐D,Schmelcher, P.Few‐boson dynamics in double wells: From single‐atom to correlated pair tunneling.Phys Rev Lett 2008, 100:040401.

Lode, AUJ,Streltsov, AI,Alon, OE,Meyer, H‐D,Cederbaum, LS.Corrigendum: Exact decay and tunneling dynamics of interacting few boson systems.J Phys B 2010, 43:029802.

Pitaevskii, L,Stringari, S.Bose‐Einstein Condensation.Oxford: Oxford University Press; 2003.

Pethick, CJ,Smith, H.Bose‐Einstein Condensation in Dilute Gases.Cambridge: Cambridge University Press; 2002.

Alon, OE,Streltsov, AI,Cederbaum, LS.Multiconfigurational time‐dependent Hartree method for bosons: Many‐body dynamics of bosonic systems.Phys Rev A 2008, 77:033613.

Streltsov, AI,Alon, OE,Cederbaum, LS.General variational many‐body theory with complete self‐consistency for trapped bosonic systems.Phys Rev A 2006, 73:063626.

Alon, OE,Streltsov, AI,Cederbaum, LS.Unified view on multiconfigurational time propagation for systems consisting of identical particles.J Chem Phys 2007, 127:154103.

Sakmann, K,Streltsov, AI,Alon, OE,Cederbaum, LS.Exact quantum dynamics of a Bosonic Josephson Junction.Phys Rev Lett 2009, 103:2206011.

Zanghellini, J,Kitzler, M,Fabian, C,Brabec, T,Scrinzi, A.An MCTDHF approach to multi–electron dynamics in laser fields.Laser Phys 2003, 13:1064.

Kato, T,Kono, H.Time‐dependent multiconfiguration theory for electronic dynamics of molecules in an intense laser field.Chem Phys Lett 2004, 392:533.

Nest, M,Klamroth, T,Saalfrank, P.The multiconfiguration time‐dependent Hartree‐Fock method for quantum chemical calculations.J Chem Phys 2005, 122:124102.

Nest, M,Padmanaban, R,Saalfrank, P.Time‐dependent approach to electronically excited states of molecules with the multiconfiguration time‐dependent Hartree‐Fock method.J Chem Phys 2007, 126:214106.

Caillat, J,Zanghellini, J,Kitzler, M,Koch, O,Kreuzer, W,Scrinzi, A.Correlated multielectron systems in strong laser fields ‐ an mctdhf approach.Phys Rev A 2005, 71:012712.

Jordan, G,Scrinzi, A.Core‐polarization effects in molecular high harmonic generation.New J Phys 2008, 10:025035.

Sukiasyan, S,McDonald, C,Destefani, C,Ivanov, MY,Brabec, T.Multielectron correlation in high‐harmonic generation: A 2D model analysis.Phys Rev Lett 2009, 102:223002.

Haxton, DJ,Lawler, KV,McCurdy, CW.Multiconfiguration time‐dependent Hartree‐Fock treatment of electronic and nuclear dynamics in diatomic molecules.Phys Rev A 2011, 83:063416.

Wang, H,Thoss, M.Multilayer formulation of the multiconfiguration time‐dependent Hartree theory.J Chem Phys 2003, 119:1289–1299.

Manthe, U.A multilayer multiconfigurational time‐dependent hartree approach for quantum dynamics on general potential energy surfaces.J Chem Phys 2008, 128:164116.

Manthe, U.Layered discrete variable representations and their application within the multiconfigurational time‐dependent hartree approach.J Chem Phys 2009, 130:054109.

Vendrell, O,Meyer, H‐D.Multilayer multiconfiguration time‐dependent Hartree method: Implementation and applications to a Henon‐Heiles Hamiltonian and to pyrazine.J Chem Phys 2011, 134:044135.

Wang, H,Thoss, M.Quantum‐mechanical evaluation of the Boltzmann operator in correlation functions for large molecular systems: A multilayer multiconfiguration time‐dependent Hartree approach.J Chem Phys 2006, 124:034114.

Wang, H,Thoss, M.Quantum dynamical simulation of electron‐transfer reactions in an anharmonic environment.J Phys Chem A 2007, 111:10369.

Thoss, M,Wang, H.Quantum dynamical simulation of ultrafast molecular processes in the condensed phase. Chem.Chem Phys 2006, 322:210.

Thoss, M,Kondov, I,Wang, H.Correlated electron‐nuclear dynamics in ultrafast photoinduced electron‐transfer reactions at dye‐semiconductor interfaces.Phys Rev B 2007, 76:153331.

Kondov, I,Thoss, M,Wang, H.Quantum dynamics of photoinduced electron transfer reactions in dye‐semiconductor systems: Description and application to coumarin 343‐TiO_{2}.J Phys Chem C 2007, 111:11970–1299.

Wang, H,Thoss, M.From coherent motion to localization: dynamics of the spin‐boson model at zero temperature.New J Phys 2008, 10:115005.

Wang, H,Thoss, M.From coherent motion to localization: II. Dynamics of the spin‐boson model with sub‐Ohmic spectral density at zero temperature.Chem Phys 2010, 370:78–86.

Wang, H,Thoss, M.Numerically exact quantum dynamics for indistinguishable particles: The multilayer multiconfiguration time‐dependent Hartree theory in second quantization representation.J Chem Phys 2009, 131:024114.

Kosloff, R,Tal‐Ezer, H.A direct relaxation method for calculating eigenfunctions and eigenvalues of the Schrödinger equation on a grid.Chem Phys Lett 1986, 127:223.

Meyer, H‐D,Le Quéré, F,Léonard, C,Gatti, F.Calculation and selective population of vibrational levels with the Multiconfiguration Time‐Dependent Hartree (MCTDH) algorithm.Chem Phys 2006, 329:179–192.

Drukker, K,Hammes‐Schiffer, S.An analytical derivation of MC‐SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains.J Chem Phys 1997, 107:363.

Culot, F,Liévin, J.A multiconfigurational SCF computational method for the resolution of the vibrational Schrödinger equation in polyatomic molecules.Theor Chem Acc 1994, 89:227.

Culot, F,Laruelle, F,Liévin, J.A vibrational CASSCF study of stretch‐bend interactions and their influence on infrared intensities in the water molecule.Theor Chem Acc 1995, 92:211.

Hinze, J.MC‐SCF. I. The multi‐configuration self‐consistent‐field method.J Chem Phys 1973, 59:6424.

Davidson, E.The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real‐symmetric matrices.J Comp Phys 1975, 17:87.

Doriol, LJ,Gatti, F,Iung, C,Meyer, H‐D.Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time‐dependent Hartree method.J Chem Phys 2008, 129:224109.

Richter, F,Gatti, F,Léonard, C,Le Quéré, F,Meyer, H‐D.Time–dependent wave packet study on trans–cis isomerisation of HONO driven by an external field.J Chem Phys 2007, 127:164315.

Vendrell, O,Gatti, F,Meyer, H‐D.Full dimensional (15D) quantum‐dynamical simulation of the protonated water dimer II: Infrared spectrum and vibrational dynamics.J Chem Phys 2007, 127:184303.

Bowman, JM,Carter, S,Huang, X.MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules.Int Rev Phys Chem 2003, 22:533–549.

Neff, M,Rauhut, G.Toward large scale vibrational configuration interaction calculations.J Chem Phys 2009, 131:124129.

Gatti, F,Iung, C.Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach.Phys Rep 2009, 484:1–69.

Richter, F,Hochlaf, M,Rosmus, P,Gatti, F,Meyer, H‐D.A study of mode–selective trans–cis isomerisation in HONO using ab initio methodology.J Chem Phys 2004, 120:1306–1317.

Richter, F,Rosmus, P,Gatti, F,Meyer, H‐D.Time–dependent wavepacket study on trans–cis isomerisation of HONO.J Chem Phys 2004, 120:6072–6084.

Jäckle, A,Meyer, H‐D.Product representation of potential energy surfaces.J Chem Phys 1996, 104:7974.

Jäckle, A,Meyer, H‐D.Product representation of potential energy surfaces II.J Chem Phys 1998, 109:3772.

Lathauwer, LD,Moor, BD,Vandewalle, J.A multilinear singular value decomposition.SIAM Journal on Matrix Analysis and Applications 2000, 21:1253–1278.

Lathauwer, LD,Moor, BD,Vandewalle, J.On the best rank‐1 and rank‐(R_{1},R_{2},…,R_{N}) approximation of higher‐order tensors.SIAM Journal on Matrix Analysis and Applications 2000, 21:1324–1342.

Schmidt, E.Zur Theorie der linearen und nichtlinearen Integralgleichungen.Math Ann 1906, 63:433.

Jung, JO,Gerber, RB.Vibrational wave functions and spectroscopy of (H_{2}O)_{n}, *n* = 2,3,4,5: Vibrational self‐consistent field with correlation corrections.J Chem Phys 1996, 105:10332.

Carter, S,Culik, SJ,Bowman, JM.Vibrational self‐consistent field method for many‐mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100).J Chem Phys 1997, 107:10458.

Li, G,Wang, S,Rosenthal, C,Rabitz, H.High dimensional model representations generated from low dimensional data samples. 1. mp‐cut‐hdmr.J Math Chem 2001, 30:1–30.

Vendrell, O,Gatti, F,Meyer, H‐D.Dynamics and infrared spectroscopy of the protonated water dimer.Angew Chem Int Ed 2007, 46:6918–6921.

Bowman, JM,Huang, X,Handy, NC,Carter, S.Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an *ab initio*, full‐dimensional potential.J Phys Chem A 2007, 111:7317.

Vendrell, O,Gatti, F,Lauvergnat, D,Meyer, H‐D.Full dimensional (15D) quantumdynamical simulation of the protonated water dimer I: Hamiltonian setup and analysis of the ground vibrational state.J Chem Phys 2007, 127:184302.

Vendrell, O,Brill, M,Gatti, F,Lauvergnat, D,Meyer, H‐D.Full dimensional (15D) quantum‐dynamical simulation of the protonated water dimer III: mixed Jacobi‐valence parametrization and benchmark results for the zero‐point energy, vibrationally excited states and infrared spectrum.J Chem Phys 2009, 130:234305.

Braams, BJ,Bowman, JM.Permutationally invariant potential energy surfaces in high dimensionality.Int Rev Phys Chem 2009, 28:577–606.

Collins, MA.Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces.J Chem Phys 2007, 127:024104.

Dawes, R,Thompson, DL,Guo, Y,Wagner, AF,Minkoff, M.Interpolating moving least‐squares methods for fitting potential energy surfaces: Computing high‐density potential energy surface data from low‐density ab initio data points.J Chem Phys 2007, 126:184108.

Köppel, H,Domcke, W,Cederbaum, LS.Multimode molecular dynamics beyond the Born‐Oppenheimer approximation.Adv Chem Phys 1984, 57:59.

Domcke, W,Yarkony, DR,Köppel, H, eds.Conical Intersections (World Scientific, New Jersey, 2004).

Cederbaum, LS,Domcke, W,Köppel, H,von Niessen, W.Strong vibronic coupling effects in ionization spectra: The “mystery band” of butatriene.Chem Phys 1977, 26:169.

Raab, A,Worth, G,Meyer, H‐D,Cederbaum, LS.Molecular dynamics of pyrazine after excitation to the S_{2} electronic state using a realistic 24‐mode model Hamiltonian.J Chem Phys 1999, 110:936–946.

Gromov, EV,Trofimov, AB,Vitkovskaya, NM,Köppel, H,Schirmer, J,Meyer, H‐D,Cederbaum, LS.Theoretical study of excitations in furan: Spectra and molecular dynamics.J Chem Phys 2004, 121:4585.

Cattarius, C,Worth, GA,Meyer, H‐D,Cederbaum, LS.All mode dynamics at the conical intersection of an octa‐atomic molecule: Multi‐configuration time‐dependent Hartree (MCTDH) investigation on the butatriene cation.J Chem Phys 2001, 115:2088–2100.

Mahapatra, S,Worth, GA,Meyer, HD,Cederbaum, LS,Köppel, H.The *Ã*^{2}E *B̃*^{2}B_{2} photoelectron bands of allene beyond the linear coupling scheme: An *ab initio* dynamical study including all fifteen vibrational modes.J Phys Chem A 2001, 105:5567–5576.

Markmann, A,Worth, G,Mahapatra, S,Meyer, H‐D,Köppel, H,Cederbaum, L.Simulation of a complex spectrum: Interplay of five electronic states and 21 vibrational degrees of freedom in C_{5}H^{+}_{4}.J Chem Phys 2005, 123:204310.

Köppel, H,Döscher, M,Baldea, I,Meyer, H‐D,Szalay, PG.Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations.J Chem Phys 2002, 117:2657–2671.

Venkatesan, TS,Mahapatra, S,Meyer, H‐D,Köppel, H,Cederbaum, LS.Multimode Jahn‐Teller and Pseudo‐Jahn‐Teller interactions in the cyclopropane radical cation: Complex vibronic spectra and nonradiative decay dynamics.J Phys Chem A 2007, 111:1746.

Faraji, S,Meyer, H‐D,Köppel, H.Multistate vibronic interactions in difluorobenzene radical cations. II Quantum dynamical simulations.J Chem Phys 2008, 129:074311.

Mondal, T,Mahapatra, S.Complex dynamics at conical intersections: Vibronic spectra and ultrafast decay of electronically excited trifluoroacetonitrile radical cation.J Phys Chem A 2008, 112:8215–8225.

Reddy, VS,Mahapatra, S.Electronic nonadiabatic interactions and ultrafast internal conversion in phenylacetylene radical cation.J Chem Phys 2009, 130:124303.

Reddy, VS,Ghanta, S,Mahapatra, S.First principles quantum dynamical investigation provides evidence for the role of polycyclic aromatic hydrocarbon radical cations in interstellar physics.Phys Rev Lett 2010, 104:111102.

Reddy, VS,Venkatesan, TS,Mahapatra, S.Vibronic interactions in the photodetachment spectroscopy of phenide anion.J Chem Phys 2007, 126:074306.

Brogli, F,Heilbronner, E,Kloster‐Jensen, E,Schmelzer, A,Manocha, AS,Pople, JA,Radom, L.The photoelectron spectrum of butatriene.Chem Phys 1974, 4:107–119.

Yamazaki, I,Murao, T,Yamanaka, T,Yoshihara, K.Intramolecular electronic relaxation and photoisomerisation processes in the isolated Azabenzene molecules Pyridine, Pyrazine and Pyrimidine.Faraday Discuss Chem Soc 1983, 75:395.

Vendrell, O,Meyer, H‐D.A proton between two waters: insight from full‐dimensional quantum‐dynamics simulations of the [H_{2}O‐H‐OH_{2}]^{+} cluster.Phys Chem Chem Phys 2008, 10:4692–4703.

Vendrell, O,Gatti, F,Meyer, H‐D.Strong isotope effects in the infrared spectrum of the zundel cation.Angew Chem Int Ed 2009, 48:352–355.

Vendrell, O,Gatti, F,Meyer, H‐D.Full dimensional (15D) quantum‐dynamical simulation of the protonated water dimer IV: Isotope effects in the infrared spectra of D(D_{2}O)^{+}_{2}, H(D_{2}O)^{+}_{2} and D(H_{2}O)^{+}_{2} isotopologues.J Chem Phys 2009, 131:034308.

Huang, X,Braams, BJ,Bowman, JM.*Ab initio* potential energy and dipole moment surfaces for H_{5}O^{+}_{2}.J Chem Phys 2005, 122:044308.

Hammer, NI,Diken, EG,Roscioli, JR,Johnson, MA,Myshakin, EM,Jordan, KD,McCoy, AB,Bowman, JM,Carter, S.The vibrational predissociation spectra of the H_{5}O^{+}_{2} ˙ RG_{n} (RG = Ar,Ne) clusters: Correlation of solvent perturbations in the free OH and shared proton transitions of the Zundel ion.J Chem Phys 2005, 122:244301.

Manthe, U.A time‐dependent discrete variable representation for (multi‐configuration) Hartree methods.J Chem Phys 1996, 105:6989.

Sukiasyan, S,Meyer, H‐D.Reaction cross section for the H + D_{2}(ν_{0} = 1) → HD + D and D + H_{2}(ν_{0} = 1) → DH + H systems. A multi‐configuration time‐dependent Hartree (MCTDH) wave‐packet propagation study.J Chem Phys 2002, 116:10641–10647.

Wu, T,Werner, H‐J,Manthe, U.First‐principles theory for the H + CH_{4} → H_{2} + CH_{3} reaction.Science 2004, 306:2227–2229.

van Harrevelt, R,Nyman, G,Manthe, U.Accurate quantum calculations of the reaction rates for H/D + CH_{4}.J Chem Phys 2007, 126:084303.

Bhattacharya, S,Panda, AN,Meyer, H‐D.Multiconfiguration time‐dependent Hartree approach to study the OH+H_{2} reaction.J Chem Phys 2010, 132:214304.

Otto, F,Gatti, F,Meyer, H‐D.Rotational excitations in *para*‐H_{2} + *para*‐H_{2} collisions: Full‐ and reduced‐dimensional quantum wave packet studies comparing different potential energy surfaces.J Chem Phys 2008, 128:064305.

Otto, F,Gatti, F,Meyer, H‐D.Erratum: “Rotational excitations in *para*‐H_{2} + *para*‐H_{2} collisions: Full‐ and reduced‐dimensional quantum wave packet studies comparing different potential energy surfaces”.J Chem Phys 2009, 131:049901.

Heitz, M‐C,Meyer, H‐D.Rotational and diffractive inelastic scattering of a diatom on a corrugated surface: A multiconfiguration time‐dependent Hartree (MCTDH) study on N_{2}/LiF(001).J Chem Phys 2001, 114:1382–1392.

van Harrevelt, R,Manthe, U.Multiconfigurational time‐dependent Hartree calculations for dissociative adsorption of H_{2} on Cu(100).J Chem Phys 2004, 121:3829–3835.

Crespos, C,Meyer, H‐D,Mowrey, RC,Kroes, GJ.Multiconfiguration time‐dependent Hartree method applied to molecular dissociation on surfaces: H_{2} + Pt(111).J Chem Phys 2006, 124:074706.

Iung, C,Gatti, F,Meyer, H‐D.Intramolecular vibrational energy redistribution in the highly excited Fluoroform molecule: A quantum mechanical study using the MCTDH algorithm.J Chem Phys 2004, 120:6992–6998.

Wang, L,Meyer, H‐D,May, V.Femtosecond laser pulse control of multidimensional vibrational dynamics: Computational studies on the pyrazine molecule.J Chem Phys 2006, 125:014102.

Schröder, M,Carreon‐Macedo, J‐L,Brown, A.Implementation of an iterative algorithm for optimal control of molecular dynamics into MCTDH.Phys Chem Chem Phys 2008, 10:850.

Schröder, M,Brown, A.Realization of the cnot quantum gate operation in 6d ammonia using the oct‐mctdh approach.J Chem Phys 2009, 131:034101.

Haxton, DJ,Zhang, Z,Meyer, H‐D,Rescigno, TN,McCurdy, CW.Dynamics of dissociative attachment of electrons to water through the ^{2}*B*_{1} metastable state of the anion.Phys Rev A 2004, 69:062714.

Haxton, DJ,Rescigno, TN,McCurdy, CW.Dissociative electron attachment to the *H*_{2}O molecule. II. Nuclear dynamics on coupled electronic surfaces within the local complex potential model.Phys Rev A 2007, 75:012711.

Eroms, M,Vendrell, O,Jungen, M,Meyer, H‐D.Nuclear dynamics during the resonant Auger decay of water molecules.J Chem Phys 2009, 130:154307.