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Thomas Daniel Crawford, Ph.D. - Publications

Affiliations: 
Chemistry Virginia Polytechnic Institute and State University, Blacksburg, VA, United States 
Area:
Theoretical chemistry
Website:
http://www.crawford.chem.vt.edu/
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73 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, ... ... Crawford TD, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002  0.783
2020 Peyton BG, Briggs C, D'Cunha R, Margraf JT, Crawford TD. Machine-Learning Coupled Cluster Properties through a Density Tensor Representation. The Journal of Physical Chemistry. A. PMID 32412756 DOI: 10.1021/Acs.Jpca.0C02804  0.735
2019 Peyton BG, Crawford TD. Basis Set Superposition Errors in the Many-Body Expansion of Molecular Properties. The Journal of Physical Chemistry. A. PMID 31058506 DOI: 10.1021/Acs.Jpca.9B03864  0.775
2018 Krylov A, Windus TL, Barnes T, Marin-Rimoldi E, Nash JA, Pritchard B, Smith DGA, Altarawy D, Saxe P, Clementi C, Crawford TD, Harrison RJ, Jha S, Pande VS, Head-Gordon T. Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. The Journal of Chemical Physics. 149: 180901. PMID 30441927 DOI: 10.1063/1.5052551  0.735
2018 Howard JC, Crawford TD. Calculating Optical Rotatory Dispersion Spectra in Solution Using a Smooth Dielectric Model. The Journal of Physical Chemistry. A. PMID 30296087 DOI: 10.1021/acs.jpca.8b07803  0.309
2018 Howard JC, Sowndarya S V S, Ansari I, Mach TJ, Baranowska-Laczkowska A, Crawford TD. On the Performance of Property-Optimized Basis Sets for Optical Rotation With Coupled Cluster Theory. The Journal of Physical Chemistry. A. PMID 29923720 DOI: 10.1021/acs.jpca.8b04183  0.302
2018 Smith DGA, Burns LA, Sirianni DA, Nascimento DR, Kumar A, James AM, Schriber JB, Zhang T, Zhang B, Abbott AS, Berquist EJ, Lechner MH, Cunha LA, Heide AG, Waldrop JM, ... ... Crawford TD, et al. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of Chemical Theory and Computation. PMID 29771539 DOI: 10.1021/Acs.Jctc.8B00286  0.668
2017 Howard JC, Womack JC, Dziedzic J, Skylaris CK, Pritchard BP, Crawford TD. Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 28968495 DOI: 10.1021/acs.jctc.7b00833  0.786
2017 Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, ... ... Crawford TD, et al. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation. PMID 28489372 DOI: 10.1021/Acs.Jctc.7B00174  0.791
2015 McAlexander HR, Crawford TD. A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties. Journal of Chemical Theory and Computation. PMID 26626230 DOI: 10.1021/acs.jctc.5b00898  0.326
2015 Yu Q, Bowman JM, Fortenberry RC, Mancini JS, Lee TJ, Crawford TD, Klemperer W, Francisco JS. The Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(.) The Journal of Physical Chemistry. A. PMID 26529262 DOI: 10.1021/Acs.Jpca.5B09682  0.723
2015 Fortenberry RC, Yu Q, Mancini JS, Bowman JM, Lee TJ, Crawford TD, Klemperer WF, Francisco JS. Communication: Spectroscopic consequences of proton delocalization in OCHCO(.). The Journal of Chemical Physics. 143: 071102. PMID 26298107 DOI: 10.1063/1.4929345  0.736
2015 McAlexander HR, Crawford TD. Simulation of circularly polarized luminescence spectra using coupled cluster theory. The Journal of Chemical Physics. 142: 154101. PMID 25903860 DOI: 10.1063/1.4917521  0.335
2014 Kokkin DL, Reilly NJ, Fortenberry RC, Crawford TD, McCarthy MC. Optical spectra of the silicon-terminated carbon chain radicals SiCnH (n = 3,4,5). The Journal of Chemical Physics. 141: 044310. PMID 25084913 DOI: 10.1063/1.4883521  0.594
2014 Fortenberry RC, Huang X, Crawford TD, Lee TJ. Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues. The Journal of Physical Chemistry. A. 118: 7034-43. PMID 25076406 DOI: 10.1021/Jp506441G  0.693
2014 Caricato M, Vaccaro PH, Crawford TD, Wiberg KB, Lahiri P. Insights on the origin of the unusually large specific rotation of (1S,4S)-norbornenone. The Journal of Physical Chemistry. A. 118: 4863-71. PMID 24937353 DOI: 10.1021/Jp504345G  0.328
2014 Fortenberry RC, Huang X, McCarthy MC, Crawford TD, Lee TJ. Fundamental vibrational frequencies and spectroscopic constants of cis- and trans-HOCS, HSCO, and isotopologues via quartic force fields. The Journal of Physical Chemistry. B. 118: 6498-510. PMID 24635494 DOI: 10.1021/Jp412362H  0.729
2014 Fortenberry RC, Huang X, Crawford TD, Lee TJ. Quantum chemical rovibrational data for the interstellar detection of c-C3H- Astrophysical Journal. 796. DOI: 10.1088/0004-637X/796/2/139  0.668
2013 Fortenberry RC, Crawford TD, Lee TJ. Vibrational frequencies and spectroscopic constants for 1 3A' HNC and 1 3A' HOC+ from high-accuracy quartic force fields. The Journal of Physical Chemistry. A. 117: 11339-45. PMID 24102307 DOI: 10.1021/Jp408750H  0.735
2013 Huang X, Fortenberry RC, Wang Y, Francisco JS, Crawford TD, Bowman JM, Lee TJ. Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals. The Journal of Physical Chemistry. A. 117: 6932-9. PMID 23199284 DOI: 10.1021/Jp3102546  0.72
2013 Fortenberry RC, Huang X, Crawford TD, Lee TJ. The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields. The Journal of Physical Chemistry. A. 117: 9324-30. PMID 23121098 DOI: 10.1021/Jp309243S  0.704
2013 Fortenberry RC, Huang X, Crawford TD, Lee TJ. High-accuracy quartic force field calculations for the spectroscopic constants and vibrational frequencies of 11 A′ l-C 3H-: A possible link to lines observed in the horsehead nebula photodissociation region Astrophysical Journal. 772. DOI: 10.1088/0004-637X/772/1/39  0.654
2013 Fortenberry RC, Crawford TD, Lee TJ. The possible interstellar anion CH2CN-: Spectroscopic constants, vibrational frequencies, and other considerations Astrophysical Journal. 762. DOI: 10.1088/0004-637X/762/2/121  0.719
2012 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields. The Journal of Physical Chemistry. A. 116: 9582-90. PMID 22950849 DOI: 10.1021/Jp3073206  0.708
2012 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+. The Journal of Chemical Physics. 136: 234309. PMID 22779595 DOI: 10.1063/1.4729309  0.712
2012 Turney JM, Simmonett AC, Parrish RM, Hohenstein EG, Evangelista FA, Fermann JT, Mintz BJ, Burns LA, Wilke JJ, Abrams ML, Russ NJ, Leininger ML, Janssen CL, Seidl ET, Allen WD, ... ... Crawford TD, et al. Psi4: An open-source ab initio electronic structure program Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 556-565. DOI: 10.1002/Wcms.93  0.777
2011 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion. The Journal of Chemical Physics. 135: 214303. PMID 22149788 DOI: 10.1063/1.3663615  0.711
2011 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants. The Journal of Chemical Physics. 135: 134301. PMID 21992299 DOI: 10.1063/1.3643336  0.706
2011 Gibbs GV, Crawford TD, Wallace AF, Cox DF, Parrish RM, Hohenstein EG, Sherrill CD. Role of long-range intermolecular forces in the formation of inorganic nanoparticle clusters. The Journal of Physical Chemistry. A. 115: 12933-40. PMID 21939256 DOI: 10.1021/Jp204044K  0.516
2011 Crawford TD, Ruud K. Coupled-cluster calculations of vibrational Raman optical activity spectra. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3442-8. PMID 21919183 DOI: 10.1002/Cphc.201100547  0.342
2011 Fortenberry RC, Crawford TD. Singlet excited states of silicon-containing anions relevant to interstellar chemistry. The Journal of Physical Chemistry. A. 115: 8119-24. PMID 21657223 DOI: 10.1021/Jp204844J  0.574
2011 Fortenberry RC, Crawford TD. Theoretical prediction of new dipole-bound singlet states for anions of interstellar interest. The Journal of Chemical Physics. 134: 154304. PMID 21513384 DOI: 10.1063/1.3576053  0.594
2011 Fortenberry RC, Crawford TD. Theoretical prediction of new dipole-bound singlet states for anions of interstellar interest Journal of Chemical Physics. 134. DOI: 10.1063/1.3576053  0.531
2011 Fortenberry RC, Crawford TD. Singlet excited states of silicon-containing anions relevant to interstellar chemistry Journal of Physical Chemistry A. 115: 8119-8124. DOI: 10.1021/jp204844j  0.519
2011 Fortenberry RC, Crawford TD. Electronically Excited States in Interstellar Chemistry Annual Reports in Computational Chemistry. 7: 195-214. DOI: 10.1016/B978-0-444-53835-2.00009-2  0.598
2010 Mach TJ, King RA, Crawford TD. A coupled cluster benchmark study of the electronic spectrum of the allyl radical. The Journal of Physical Chemistry. A. 114: 8852-7. PMID 20565099 DOI: 10.1021/jp102292x  0.342
2010 Fortenberry RC, King RA, Stanton JF, Crawford TD. A benchmark study of the vertical electronic spectra of the linear chain radicals C(2)H and C(4)H. The Journal of Chemical Physics. 132: 144303. PMID 20405992 DOI: 10.1063/1.3376073  0.664
2010 Bartlett RJ, Crawford TD, Head-Gordon M, Sherrill CD. Introduction to proceedings of Molecular Quantum Mechanics 2010: From methylene to DNA and beyond Molecular Physics. 108: 2437-2438. DOI: 10.1080/00268976.2010.527709  0.53
2009 Pedersen TB, Kongsted J, Crawford TD. Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density funcional theory. Chirality. 21: E68-75. PMID 19743487 DOI: 10.1002/Chir.20778  0.377
2009 Pedersen TB, Kongsted J, Crawford TD, Ruud K. On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution. The Journal of Chemical Physics. 130: 034310. PMID 19173524 DOI: 10.1063/1.3054301  0.308
2009 Crawford TD, Sherrill CD. Editorial: A special issue of Molecular Physics honoring Prof. Henry F. Schaefer III Molecular Physics. 107: 711. DOI: 10.1080/00268970902909382  0.398
2009 Crawford TD, Allen WD. Optical activity in conformationally flexible molecules: A theoretical study of large-amplitude vibrational averaging in (R)-3-chloro-1-butene Molecular Physics. 107: 1041-1057. DOI: 10.1080/00268970902729277  0.607
2008 Wiberg KB, Wang YG, Wilson SM, Vaccaro PH, Jorgensen WL, Crawford TD, Abrams ML, Cheeseman JR, Luderer M. Optical rotatory dispersion of 2,3-hexadiene and 2,3-pentadiene. The Journal of Physical Chemistry. A. 112: 2415-22. PMID 18281963 DOI: 10.1021/Jp076572O  0.671
2008 Crawford TD, Stephens PJ. Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules. The Journal of Physical Chemistry. A. 112: 1339-45. PMID 18198852 DOI: 10.1021/Jp0774488  0.331
2007 Crawford TD, Tam MC, Abrams ML. The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra. The Journal of Physical Chemistry. A. 111: 12057-68. PMID 17985851 DOI: 10.1021/Jp075046U  0.746
2007 Tam MC, Abrams ML, Crawford TD. Chiroptical properties of (R)-3-chloro-1-butene and (A)-2-chlorobutane Journal of Physical Chemistry A. 111: 11232-11241. PMID 17488101 DOI: 10.1021/Jp070843D  0.7
2007 Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA, Leininger ML, Brown ST, Janssen CL, Seidl ET, Kenny JP, Allen WD. PSI3: an open-source Ab Initio electronic structure package. Journal of Computational Chemistry. 28: 1610-6. PMID 17420978 DOI: 10.1002/Jcc.20573  0.81
2007 Crawford TD, Tam MC, Abrams ML. The problematic case of (S)-methylthiirane: Electronic circular dichroism spectra and optical rotatory dispersion Molecular Physics. 105: 2607-2617. DOI: 10.1080/00268970701598097  0.674
2007 Crawford TD, Tam MC, Abrams ML. The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra Journal of Physical Chemistry A. 111: 12057-12068. DOI: 10.1021/jp075046u  0.716
2007 Ringer AL, Sherrill CD, King RA, Crawford TD. Low-lying singlet excited states of isocyanogen International Journal of Quantum Chemistry. 108: 1137-1140. DOI: 10.1002/Qua.21586  0.557
2006 Crawford TD, Abrams ML, King RA, Lane JR, Schofield DP, Kjaergaard HG. The lowest 2A' excited state of the water-hydroxyl complex. The Journal of Chemical Physics. 125: 204302. PMID 17144695 DOI: 10.1063/1.2388260  0.735
2006 Kowalczyk TD, Abrams ML, Crawford TD. Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile. The Journal of Physical Chemistry. A. 110: 7649-54. PMID 16774210 DOI: 10.1021/Jp061241H  0.746
2006 Tam MC, Crawford TD. Ab initio determination of optical rotatory dispersion in the conformationally flexible molecule (R)-epichlorohydrin. The Journal of Physical Chemistry. A. 110: 2290-8. PMID 16466267 DOI: 10.1021/jp056093u  0.338
2006 Crawford TD, Abrams ML, King RA, Lane JR, Schofield DP, Kjaergaard HG. The lowest A′2 excited state of the water-hydroxyl complex Journal of Chemical Physics. 125. DOI: 10.1063/1.2388260  0.673
2006 Kowalczyk TD, Abrams ML, Crawford TD. Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile Journal of Physical Chemistry A. 110: 7649-7654. DOI: 10.1021/jp061241h  0.69
2005 DeYonker NJ, Li S, Yamaguchi Y, Schaefer HF, Crawford TD, King RA, Peterson KA. Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH. The Journal of Chemical Physics. 122: 234316. PMID 16008450 DOI: 10.1063/1.1927078  0.646
2005 Smith CE, King RA, Crawford TD. Coupled cluster methods including triple excitations for excited states of radicals. The Journal of Chemical Physics. 122: 54110. PMID 15740313 DOI: 10.1063/1.1835953  0.321
2005 Deyonker NJ, Li S, Yamaguchi Y, Schaefer HF, Crawford TD, King RA, Peterson KA. Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH Journal of Chemical Physics. 122. DOI: 10.1063/1.1927078  0.626
2004 Russ NJ, Crawford TD, Tschumper GS. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods. The Journal of Chemical Physics. 120: 7298-306. PMID 15267639 DOI: 10.1063/1.1687336  0.658
2004 Russ NJ, Crawford TD, Tschumper GS. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods Journal of Chemical Physics. 120: 7298-7306. DOI: 10.1063/1.1687336  0.59
2002 Abrams ML, Valeev EF, Sherrill CD, Crawford TD. The equilibrium geometry, harmonic vibrational frequencies, and estimated ab initio limit for the barrier to planarity of the ethylene radical cation Journal of Physical Chemistry A. 106: 2671-2675. DOI: 10.1021/Jp0134143  0.8
2001 Crawford TD, Kraka E, Stanton JF, Cremer D. Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry Journal of Chemical Physics. 114: 10638-10650. DOI: 10.1063/1.1373433  0.524
2000 Crawford TD, Stanton JF. Some surprising failures of Brueckner coupled cluster theory Journal of Chemical Physics. 112: 7873-7879. DOI: 10.1063/1.481424  0.544
1999 King RA, Crawford TD, Stanton JF, Schaefer HF. Conformations of [10]annulene: More bad news for density functional theory and second-order perturbation theory Journal of the American Chemical Society. 121: 10788-10793. DOI: 10.1021/Ja991429X  0.534
1999 Crawford TD, Stanton JF, Saeh JC, Schaefer HF. Structure and energetics of isomers of the interstellar molecule C5H Journal of the American Chemical Society. 121: 1902-1911. DOI: 10.1021/Ja982532+  0.76
1998 Wesolowski SS, Johnson EM, Leininger ML, Crawford TD, Schaefer HF. Definitive ab initio structure for the X̃2A′H2PO radical and resolution of the P-O stretching mode assignment Journal of Chemical Physics. 109: 2694-2699. DOI: 10.1063/1.476869  0.68
1998 Crawford TD, Stanton JF. Investigation of an asymmetric triple-excitation correction for coupled-cluster energies International Journal of Quantum Chemistry. 70: 601-611. DOI: 10.1002/(Sici)1097-461X(1998)70:4/5<601::Aid-Qua6>3.0.Co;2-Z  0.487
1997 Crawford TD, Lee TJ, Handy NC, Schaefer HF. Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions The Journal of Chemical Physics. 107: 9980-9984. DOI: 10.1063/1.475302  0.54
1997 Crawford TD, Lee TJ, Schaefer HF. A new spin-restricted triple excitation correction for coupled cluster theory The Journal of Chemical Physics. 107: 7943-7950. DOI: 10.1063/1.475081  0.578
1997 Crawford TD, Stanton JF, Szalay PG, Schaefer HF. The C̃ 2A2 excited state of NO2: Evidence for a Cs equilibrium structure and a failure of some spin-restricted reference wavefunctions The Journal of Chemical Physics. 107: 2525-2528. DOI: 10.1063/1.474592  0.545
1997 Crawford TD, Stanton JF, Allen WD, Schaefer HF. Hartree-Fock orbital instability envelopes in highly correlated single-reference wave functions Journal of Chemical Physics. 107: 10626-10632. DOI: 10.1063/1.474178  0.677
1996 Crawford TD, Schaefer HF, Lee TJ. On the energy invariance of open‐shell perturbation theory with respect to unitary transformations of molecular orbitals The Journal of Chemical Physics. 105: 1060-1069. DOI: 10.1063/1.471951  0.558
1994 Fermann JT, Sherrill CD, Crawford TD, Schaefer HF. Benchmark studies of electron correlation in six-electron systems The Journal of Chemical Physics. 100: 8132-8139. DOI: 10.1063/1.466807  0.502
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