Q‐Chem: an engine for innovation

Q‐Chem is a general‐purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on regular laboratory workstations using density functional and wave‐function‐based approaches. It features an integrated graphical interface and input generator, a large selection of functionals and correlation approaches including methods for electronically excited states and open‐shell systems. In addition to serving the computational chemistry community, Q‐Chem also provides an excellent development platform. © 2012 John Wiley & Sons, Ltd.

[1]  Peter M. W. Gill,et al.  A new gradient-corrected exchange functional , 1996 .

[2]  Bernard R. Brooks,et al.  Interfacing Q‐Chem and CHARMM to perform QM/MM reaction path calculations , 2007, J. Comput. Chem..

[3]  Martin Head-Gordon,et al.  Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. , 2004, The Journal of chemical physics.

[4]  Qin Wu,et al.  Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer. , 2006, Journal of chemical theory and computation.

[5]  Mark S. Gordon,et al.  The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry , 2001 .

[6]  Benny G. Johnson,et al.  Linear scaling density functional calculations via the continuous fast multipole method , 1996 .

[7]  Michael W. Schmidt,et al.  Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. , 2010, The journal of physical chemistry. A.

[8]  Anna I Krylov,et al.  Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: theory, implementation, and examples. , 2007, The Journal of chemical physics.

[9]  Anna I Krylov,et al.  Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores. , 2012, Accounts of chemical research.

[10]  M. Levitt,et al.  Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. , 1976, Journal of molecular biology.

[11]  Troy Van Voorhis,et al.  Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer. , 2006 .

[12]  Martin Head-Gordon,et al.  Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package , 2006 .

[13]  Anna I. Krylov,et al.  The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals , 2003 .

[14]  Martin Head-Gordon,et al.  Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies , 2007 .

[15]  Arieh Warshel,et al.  Ab-initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution , 1996 .

[16]  Weimin Zhang,et al.  Q-Chem 2.0: a high-performance ab initio electronic structure program package , 2000, J. Comput. Chem..

[17]  R. Parr,et al.  Density-functional theory of the electronic structure of molecules. , 1995, Annual review of physical chemistry.

[18]  Martin Head-Gordon,et al.  ANALYSIS OF ELECTRONIC TRANSITIONS AS THE DIFFERENCE OF ELECTRON ATTACHMENT AND DETACHMENT DENSITIES , 1995 .

[19]  M. Head‐Gordon,et al.  Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. , 2008, Physical chemistry chemical physics : PCCP.

[20]  Martin Head-Gordon,et al.  Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. , 2007, The journal of physical chemistry. A.

[21]  Martin Head-Gordon,et al.  Approaching the Basis Set Limit in Density Functional Theory Calculations Using Dual Basis Sets without Diagonalization , 2004 .

[22]  Ross D. Adamson,et al.  Coulomb-attenuated exchange energy density functionals , 1996 .

[23]  Shawn T. Brown,et al.  Advances in methods and algorithms in a modern quantum chemistry program package. , 2006, Physical chemistry chemical physics : PCCP.

[24]  Alán Aspuru-Guzik,et al.  The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid , 2011 .

[25]  Peter M W Gill,et al.  Approaching the Hartree-Fock limit by perturbative methods. , 2009, The Journal of chemical physics.

[26]  Martin Head-Gordon,et al.  Quantum chemistry and molecular processes , 1996 .

[27]  Anna I Krylov,et al.  Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals. , 2006, Accounts of chemical research.

[28]  D. Truhlar,et al.  The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .

[29]  Anna I Krylov,et al.  Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space. , 2008, Annual review of physical chemistry.

[30]  Chun-Min Chang,et al.  Efficient and accurate numerical integration of exchange-correlation density functionals , 2011 .

[31]  Stefan Grimme,et al.  Accurate description of van der Waals complexes by density functional theory including empirical corrections , 2004, J. Comput. Chem..

[32]  John M Herbert,et al.  A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states. , 2009, The Journal of chemical physics.

[33]  L. Slipchenko,et al.  Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization. , 2010, The journal of physical chemistry. A.

[34]  C. Sherrill.  Frontiers in electronic structure theory. , 2010, The Journal of chemical physics.

[35]  Anna I Krylov,et al.  Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism. , 2010, The Journal of chemical physics.

[36]  Andreas Dreuw,et al.  The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order , 2010 .

[37]  Jing Kong,et al.  Fast and accurate Coulomb calculation with Gaussian functions. , 2005, The Journal of chemical physics.

[38]  DAVID BELLAMY,et al.  Terrain, Traffic and Tundra , 1971, Nature.

[39]  M. Head‐Gordon,et al.  Systematic optimization of long-range corrected hybrid density functionals. , 2008, The Journal of chemical physics.

[40]  Martin Head-Gordon,et al.  A J matrix engine for density functional theory calculations , 1996 .

[41]  Anna I Krylov,et al.  Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples. , 2009, The Journal of chemical physics.

[42]  K. Hirao,et al.  A long-range correction scheme for generalized-gradient-approximation exchange functionals , 2001 .

[43]  Evgeny Epifanovsky,et al.  New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations , 2013, J. Comput. Chem..

[44]  Peter Pulay,et al.  The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis , 2002 .

[45]  Martin Head-Gordon,et al.  LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst. , 2009, Physical chemistry chemical physics : PCCP.

[46]  Ove Christiansen,et al.  Excited state coupled cluster methods , 2012 .

[47]  Peter M W Gill,et al.  Self-consistent-field calculations of core excited states. , 2009, The Journal of chemical physics.

[48]  Holger Patzelt,et al.  RI-MP2: optimized auxiliary basis sets and demonstration of efficiency , 1998 .

[49]  Yihan Shao,et al.  YinYang atom: a simple combined ab initio quantum mechanical molecular mechanical model. , 2007, The journal of physical chemistry. A.

[50]  A. Krylov,et al.  Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore. , 2011, The journal of physical chemistry. B.

[51]  Kimihiko Hirao,et al.  Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory , 1978 .

[52]  P. Gill,et al.  Communication: A new approach to dual-basis second-order Møller-Plesset calculations. , 2011, The Journal of chemical physics.

[53]  Anna I Krylov,et al.  Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references. , 2011, The Journal of chemical physics.

[54]  Jan H. Jensen,et al.  Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions , 2007 .

[55]  Olexandr Isayev,et al.  Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk. , 2011, The journal of physical chemistry. A.

[56]  Yihan Shao,et al.  General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks. , 2012, The Journal of chemical physics.

[57]  Thomas R. Furlani,et al.  Efficient computation of the dispersion interaction with density-functional theory , 2009 .

[58]  Anna I Krylov,et al.  Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples. , 2009, The Journal of chemical physics.

[59]  Andrew T. B. Gilbert,et al.  Density functional triple jumping. , 2010, Physical chemistry chemical physics : PCCP.

[60]  Roi Baer,et al.  Tuned range-separated hybrids in density functional theory. , 2010, Annual review of physical chemistry.

[61]  Michael R. Wasielewski,et al.  Characterizing the Locality of Diabatic States for Electronic Excitation Transfer By Decomposing the Diabatic Coupling , 2010 .

[62]  Ross D. Adamson,et al.  A tensor approach to two-electron matrix elements , 1997 .

[63]  Rodney J. Bartlett,et al.  Coupled‐cluster theory and its equation‐of‐motion extensions , 2012 .

[64]  Anna I Krylov,et al.  A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions. , 2008, The Journal of chemical physics.

[65]  Peter M W Gill,et al.  Self-consistent field calculations of excited states using the maximum overlap method (MOM). , 2008, The journal of physical chemistry. A.