Low-lying potential energy surfaces
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In this paper, the authors present a theoretical framework for the design of Coupled-Cluster Equations (CCE) and Table-CI methods for potential energy surface analysis.Abstract:
Preface 1. Overview: Accurate Description of Low-Lying Electronic States and Potential Energy Surfaces 2. Simultaneous Account of Dynamic and Nondynamic Correlations Based on Complementarity of CI and CC Approaches 3. Method of Moments of Coupled-Cluster Equations: A New Theoretical Framework for Designing "Black-Box" Approaches for Molecular Potential Energy Surfaces 4. The Photoelectron Spectrum of the NO3 Radical Revisited: A Theoretical Investigation of Potential Energy Surfaces and Conical Intersections 5. Coupled Cluster Methods for Bond-Breaking 6. State-Specific Multireference Coupled Cluster-Based Methods for Potential Energy Surfaces and Their Approximate Variants 7. The Excited and Ion States of Allene 8. Hamiltonian Matrix Elements for the Table-CI Method Using Genealogical Configuration State Functions 9. Jacob's Ladder for Time-Dependent Density-Functional Theory: Some Rungs on the Way to Photochemical Heaven 10. Spectral Theory of Chemical Bonding 11. Comparison of CaF, ZnF, CaO, and ZnO: Their Anions and Cations in Their Ground and Low-Lying Excited States 12. The X1(2(3/2) and X2(2(1/2) Potentials of the Halogen Monoxides: A Comparison of RKR and Ab Initio Results 13. Symmetry in Spin-Orbit Coupling 14. Non-Adiabatic Bending Dissociation of OCS Induced by Orbital Unlocking 15. Electronic Structure and Dynamics in the O4 System 16. Model Studies of Intersystem Crossing Effects in the O + H2 Reaction 17. The Challenge of High-Resolution Dynamics: Rotationally Mediated Unimolecular Dissociation of HOCl 18. The Electronic Adiabatic-to-Diabatic Transformation Matrix and the Irreducible Representation of the Rotation Group 19. Spectroscopic Determination of Potential Energy Surfaces for the Out-of-Plane Ring Vibrations of Indan and Related Molecules in Their S0 and S1 ((, (*) States 20. Semiclassical Time Evolution in the Forward-Backward Stationary-Phase Limit 21. Development and Application of an Ab Initio Methane-Water Potential for the Study of Phase Equilibria of Methane Hydrates Indexes Author Index Subject Indexread more
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Journal ArticleDOI
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao,Laszlo Fusti Molnar,Yousung Jung,Jörg Kussmann,Christian Ochsenfeld,Shawn T. Brown,Andrew T. B. Gilbert,Lyudmila V. Slipchenko,Sergey V. Levchenko,Darragh P. O’Neill,Robert A. DiStasio,Rohini C. Lochan,Tao Wang,Gregory J. O. Beran,Nicholas A. Besley,John M. Herbert,Ching Yeh Lin,Troy Van Voorhis,Siu Hung Chien,Alexander J. Sodt,Ryan P. Steele,Vitaly A. Rassolov,Paul E. Maslen,Prakashan P. Korambath,Ross D. Adamson,Brian Austin,Jon Baker,Edward F. C. Byrd,Holger Dachsel,Robert J. Doerksen,Andreas Dreuw,Barry D. Dunietz,Anthony D. Dutoi,Thomas R. Furlani,Steven R. Gwaltney,Andreas Heyden,So Hirata,Chao-Ping Hsu,Gary S. Kedziora,Rustam Z. Khalliulin,Phil Klunzinger,Aaron M. Lee,Michael S. Lee,WanZhen Liang,Itay Lotan,Nikhil Nair,Baron Peters,Emil Proynov,Piotr A. Pieniazek,Young Min Rhee,Jim Ritchie,Edina Rosta,C. David Sherrill,Andrew C. Simmonett,Joseph E. Subotnik,H. Lee Woodcock,Weimin Zhang,Alexis T. Bell,Arup K. Chakraborty,Daniel M. Chipman,Frerich J. Keil,Arieh Warshel,Warren J. Hehre,Henry F. Schaefer,Jing Kong,Anna I. Krylov,Peter Gill,Martin Head-Gordon,Martin Head-Gordon +68 more
TL;DR: Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.
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Chapter 41 – Advances in electronic structure theory: GAMESS a decade later
TL;DR: GAMESS as discussed by the authors is a suite of electronic structure and QM/MM methods (including open-and closed-shell Hartree-Fock which has been essentially ignored here) that can be run on virtually any computer, cluster, massively parallel system or for that matter a desktop Mac or PC.
Journal ArticleDOI
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian.
Piotr Piecuch,Marta Włoch +1 more
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Journal ArticleDOI
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states.
Karol Kowalski,Piotr Piecuch +1 more
TL;DR: It is demonstrated that the CR-EOMCCSD(T) approaches provide a highly accurate description of excited states dominated by double excitations, excited states displaying a manifestly multireference character, and PESs of exciting states along bond breaking coordinates with the ease of the ground-state CCSD(T).
Journal ArticleDOI
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
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