Jon Baker
University of Arkansas
48 Papers
437 Citations
Jon Baker is an academic researcher from University of Arkansas. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 23, co-authored 48 publications. Previous affiliations of Jon Baker include University of Arkansas System.
Chat about Author
Papers
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.
Q-Chem 2.0: a high-performance ab initio electronic structure program package
Jing Kong,Christopher A. White,Christopher A. White,Anna I. Krylov,Anna I. Krylov,David Sherrill,David Sherrill,Ross D. Adamson,Thomas R. Furlani,Michael S. Lee,Aaron M. Lee,Steven R. Gwaltney,T. R. Adams,Christian Ochsenfeld,Andrew T. B. Gilbert,Gary S. Kedziora,Vitaly A. Rassolov,David Maurice,Nikhil Nair,Yihan Shao,Nicholas A. Besley,Paul E. Maslen,Paul E. Maslen,Jeremy P. Dombroski,Holger Daschel,Weimin Zhang,Prakashan P. Korambath,Jon Baker,Edward F. C. Byrd,Troy Van Voorhis,Manabu Oumi,So Hirata,Chao-Ping Hsu,Naoto Ishikawa,Jan Florián,Arieh Warshel,Benny G. Johnson,Peter Gill,Martin Head-Gordon,John A. Pople +39 more
TL;DR: This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance.
Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields
TL;DR: In this article, an alternative approach to the derivation of scaled quantum mechanical (SQM) force fields involving the direct scaling of individual primitive valence force constants from a full set of redundant valence coordinates is presented.
514
The generation and use of delocalized internal coordinates in geometry optimization
TL;DR: In this paper, an alternative definition of natural internal coordinates is presented, which can be generated for any molecular topology, no matter how complicated, and is fully nonredundant.
363
Spin contamination in density functional theory
TL;DR: In this paper, local density functional calculations on a series of neutrals radicals demonstrate that the unrestricted Kohn-Sham wave function is much less contaminated by higher spin states than its unrestricted Hartree-Fock couterpart, even for radicals which exhibit major contamination in their standard UHF wavefunction.
304