W
Wesley D. Allen
Researcher at University of Georgia
Publications - 139
Citations - 10342
Wesley D. Allen is an academic researcher from University of Georgia. The author has contributed to research in topics: Ab initio & Coupled cluster. The author has an hindex of 53, co-authored 136 publications receiving 9582 citations. Previous affiliations of Wesley D. Allen include University of California, Los Angeles & Lawrence Berkeley National Laboratory.
Papers
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Journal ArticleDOI
Psi4: an open-source ab initio electronic structure program
Justin M. Turney,Andrew C. Simmonett,Robert M. Parrish,Edward G. Hohenstein,Francesco A. Evangelista,Justin T. Fermann,Benjamin Mintz,Lori A. Burns,Jeremiah J. Wilke,Micah L. Abrams,Nicholas J. Russ,Matthew L. Leininger,Curtis L. Janssen,Edward T. Seidl,Wesley D. Allen,Henry F. Schaefer,Rollin A. King,Edward F. Valeev,C. David Sherrill,T. Daniel Crawford +19 more
TL;DR: The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and coupled cluster and offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities.
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In pursuit of the ab initio limit for conformational energy prototypes
TL;DR: The convergence of ab initio predictions to the one-and n-particle limits has been systematically explored for several conformational energy prototypes as mentioned in this paper, including the inversion barriers of ammonia, water, and isocyanic acid, the torsional barrier of ethane, and the E/Z rotamer separation of formic acid.
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A hierarchy of homodesmotic reactions for thermochemistry.
TL;DR: It is demonstrated that RC4 and RC5 reactions provide bond separation enthalpies with errors consistently less than 0.4 kcal mol(-1) across a wide range of theoretical levels, performing significantly better than the other reaction types and far superior to atomization routes.
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The heat of formation of NCO
Allan L. L. East,Wesley D. Allen +1 more
TL;DR: In this paper, five independent reactions were investigated to establish a consistent value for ΔHf,0○(NCO): (a) HNCO(X 1A’)→H++NCO−, (c) N(4S)+CO→NCO-2Π), (d) HCN+O(3P)→HC(2S)+NCO[2S]-NCO
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Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers.
TL;DR: The internal consistency and convergence behavior of the data suggests accuracies of +/-0.2 kcal mol(-1) in these predictions, except perhaps in the HCNO case, and the need for CCSDTQ [full coupled cluster through quadruple excitations] computations to eliminate remaining uncertainties is apparent.