T
T. Daniel Crawford
Researcher at Virginia Tech
Publications - 150
Citations - 8323
T. Daniel Crawford is an academic researcher from Virginia Tech. The author has contributed to research in topics: Coupled cluster & Excited state. The author has an hindex of 40, co-authored 131 publications receiving 7159 citations. Previous affiliations of T. Daniel Crawford include University of Texas at Austin & University of Central Arkansas.
Papers
More filters
Journal ArticleDOI
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Robert M. Parrish,Lori A. Burns,Daniel G. A. Smith,Andrew C. Simmonett,A. Eugene DePrince,Edward G. Hohenstein,Uğur Bozkaya,Alexander Yu. Sokolov,Roberto Di Remigio,Ryan M. Richard,Jérôme F. Gonthier,Andrew M. James,Harley R. McAlexander,Ashutosh Kumar,Masaaki Saitow,Xiao Wang,Benjamin P. Pritchard,Prakash Verma,Henry F. Schaefer,Konrad Patkowski,Rollin A. King,Edward F. Valeev,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill +25 more
TL;DR: A wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbations and coupled-cluster methods, and the "X2C" approach to relativistic corrections, among many other improvements.
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.
Journal ArticleDOI
Psi4 1.4: Open-source software for high-throughput quantum chemistry
Daniel G. A. Smith,Lori A. Burns,Andrew C. Simmonett,Robert M. Parrish,Matthew C. Schieber,Raimondas Galvelis,Peter Kraus,Holger Kruse,Roberto Di Remigio,Asem Alenaizan,Andrew M. James,Susi Lehtola,Jonathon P. Misiewicz,Maximilian Scheurer,Robert A. Shaw,Jeffrey B. Schriber,Yi Xie,Zachary L. Glick,Dominic A. Sirianni,Joseph Senan O’Brien,Jonathan M. Waldrop,Ashutosh Kumar,Edward G. Hohenstein,Benjamin P. Pritchard,Bernard R. Brooks,Henry F. Schaefer,Alexander Yu. Sokolov,Konrad Patkowski,A. Eugene DePrince,Uğur Bozkaya,Rollin A. King,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill +34 more
TL;DR: A rewrite of the top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks.
Journal ArticleDOI
Ab initio calculation of molecular chiroptical properties
TL;DR: In this article, the first-principles calculation of chiroptical properties such as optical rotation, electronic and vibrational circular dichroism, and Raman optical activity are described.