World's Best Scientists 2026 revealed!
T. Daniel Crawford

T. Daniel Crawford

D-Index & Metrics

Chemistry

D-Index
45
Citations
12081
World Ranking
16249
National Ranking
4049

Research.com Recognitions

  • 2015 - Fellow of the American Chemical Society

Overview

T. Daniel Crawford is affiliated with Virginia Tech in the United States and has contributed extensively to the fields of atomic and molecular physics, optics, spectroscopy, materials chemistry, physical and theoretical chemistry, and molecular biology. Their research spans multiple subfields, focusing notably on quantum chemical studies and advanced chemical physics.

The scientist's research topics include:

  • Spectroscopy and Quantum Chemical Studies
  • Advanced Chemical Physics Studies
  • Molecular Spectroscopy and Chirality
  • Machine Learning in Materials Science
  • Spectroscopy and Laser Applications
  • Various Chemistry Research Topics
  • Porphyrin and Phthalocyanine Chemistry

They have published frequently in several key scientific venues, indicating a strong presence in the physical chemistry community. These venues include:

  • The Journal of Physical Chemistry A
  • The Journal of Physical Chemistry B
  • The Journal of Physical Chemistry C
  • arXiv (Cornell University)
  • Journal of Chemical Theory and Computation

Among their recent publications are:

  • "P SI4 1.4: Open-source software for high-throughput quantum chemistry," 2020, The Journal of Chemical Physics
  • "DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science," 2022, Physical Chemistry Chemical Physics
  • "The MolSSI QCA rchive project: An open-source platform to compute, organize, and share quantum chemistry data," 2020, Wiley Interdisciplinary Reviews Computational Molecular Science
  • "Machine-Learning Coupled Cluster Properties through a Density Tensor Representation," 2020, The Journal of Physical Chemistry A
  • "The need to implement FAIR principles in biomolecular simulations," 2025, Nature Methods

Frequent collaborators of T. Daniel Crawford include Joan-Emma Shea, Gregory V. Hartland, Martin T. Zanni, William Aumiller, and Barbara Kirchner. These partnerships highlight a network of joint research efforts across overlapping fields.

In recognition of professional contributions, the scientist received the title of Fellow of the American Chemical Society in 2015.

Best Publications

  • 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

  • Psi4: an open-source ab initio electronic structure program

    Justin M. Turney;Andrew C. Simmonett;Robert M. Parrish;Edward G. Hohenstein

  • An Introduction to Coupled Cluster Theory for Computational Chemists

    T. Daniel Crawford;Henry F. Schaefer

  • Psi4 1.4: Open-source software for high-throughput quantum chemistry

    Daniel G. A. Smith;Lori A. Burns;Andrew C. Simmonett;Robert M. Parrish

  • Ab initio calculation of molecular chiroptical properties

    T. Daniel. Crawford

  • PSI3: An open‐source Ab Initio electronic structure package

    T. Daniel Crawford;C. David Sherrill;Edward F. Valeev;Justin T. Fermann

  • The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra.

    T. Daniel Crawford;Mary C. Tam;Micah L. Abrams

  • The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities

    J. R. Thomas;Bradley J. Deleeuw;George Vacek;T. D. Crawford

  • Sources of error in electronic structure calculations on small chemical systems.

    David Feller;Kirk A. Peterson;T. Daniel Crawford

  • Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry

    T. Daniel Crawford;Elfi Kraka;John F. Stanton;Dieter Cremer

  • M2@C79N (M = Y, Tb): isolation and characterization of stable endohedral metallofullerenes exhibiting M-M bonding interactions inside aza[80]fullerene cages.

    Zuo T;Xu L;Beavers Cm;Olmstead Mm

  • INVESTIGATION OF AN ASYMMETRIC TRIPLE-EXCITATION CORRECTION FOR COUPLED-CLUSTER ENERGIES

    T. Daniel Crawford;John F. Stanton

  • Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.

    Edward F. Valeev;T. Daniel Crawford

  • Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

    Daniel G. A. Smith;Lori A. Burns;Dominic A. Sirianni;Daniel R. Nascimento

  • Hartree-Fock orbital instability envelopes in highly correlated single-reference wave functions

    T. Daniel Crawford;T. Daniel Crawford;John F. Stanton;Wesley D. Allen;Henry F. Schaefer

  • Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane.

    Mary C. Tam;Nicholas J. Russ;T. Daniel Crawford

  • The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants.

    Ryan C. Fortenberry;Xinchuan Huang;Joseph S. Francisco;T. Daniel Crawford

  • Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+

    Ryan C. Fortenberry;Xinchuan Huang;Joseph S. Francisco;T. Daniel Crawford

  • Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules

    T.Daniel Crawford;Rollin A King

  • Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules.

    T. Daniel Crawford;Philip J. Stephens

  • Conformations of [10]Annulene: More Bad News for Density Functional Theory and Second-Order Perturbation Theory

    Rollin A. King;T. Daniel Crawford;John F. Stanton;Henry F. Schaefer

  • HIGH-ACCURACY QUARTIC FORCE FIELD CALCULATIONS FOR THE SPECTROSCOPIC CONSTANTS AND VIBRATIONAL FREQUENCIES OF 11 A′ l-C3H–: A POSSIBLE LINK TO LINES OBSERVED IN THE HORSEHEAD NEBULA PHOTODISSOCIATION REGION

    Ryan C. Fortenberry;Xinchuan Huang;T. Daniel Crawford;Timothy J. Lee

Frequent Co-Authors

Henry F. Schaefer
Henry F. Schaefer University of Georgia
Timothy J. Lee
Timothy J. Lee Ames Research Center
C. David Sherrill
C. David Sherrill Georgia Institute of Technology
John F. Stanton
John F. Stanton University of Florida
Gregory V. Hartland
Gregory V. Hartland University of Notre Dame
Martin T. Zanni
Martin T. Zanni University of Wisconsin–Madison
Wesley D. Allen
Wesley D. Allen University of Georgia
Michael C. McCarthy
Michael C. McCarthy Harvard University
Joel M. Bowman
Joel M. Bowman Emory University

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