Paul E. Maslen
University of California, Berkeley
22 Papers
425 Citations
Paul E. Maslen is an academic researcher from University of California, Berkeley. The author has contributed to research in topics: Electronic correlation & Ab initio quantum chemistry methods. The author has an hindex of 17, co-authored 21 publications. Previous affiliations of Paul E. Maslen include University of Cambridge & Rutgers University.
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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.
Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum
TL;DR: In this article, an ab initio anharmonic corrections (ω−ν) and estimates of the harmonic frequencies ω for all 30 vibrational modes of C6H6 and C6D6 were calculated.
156
Recombination and relaxation of molecular ions in size‐selected clusters: Monte Carlo and molecular dynamics simulations of I−2 (CO2)n
TL;DR: In this article, the potential model of the I−2 electronic structure is described by means of a single effective solvent coordinate, in a manner reminiscent of the theory of electron transfer reactions, which causes the electronic charge to localize on a single I atom when the I −I bond is long or when the solvent cage has become highly asymmetric.
72
An accurate local model for triple substitutions in fourth order Møller–Plesset theory and in perturbative corrections to singles and doubles coupled cluster methods
TL;DR: In this article, two noniterative local models for evaluating the contribution of triple substitutions to the electron correlation energy (as needed in MP4 and CCSD(T)), are developed.
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