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T. Daniel Crawford
T. Daniel Crawford
Professor of Chemistry, Virginia Tech
Verified email at vt.edu - Homepage
Title
Cited by
Cited by
Year
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
10292017
Psi4: an open‐source ab initio electronic structure program
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 556-565, 2012
9912012
An introduction to coupled cluster theory for computational chemists
TD Crawford, HF Schaefer III
Reviews in computational chemistry 14, 33-136, 2007
9492007
Ab initio calculation of molecular chiroptical properties
TD Crawford
Theoretical Chemistry Accounts 115 (4), 227-245, 2006
3942006
PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of chemical physics 152 (18), 184108, 2020
3302020
PSI3: An open‐source Ab Initio electronic structure package
TD Crawford, CD Sherrill, EF Valeev, JT Fermann, RA King, ML Leininger, ...
Journal of computational chemistry 28 (9), 1610-1616, 2007
3102007
The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra
TD Crawford, MC Tam, ML Abrams
The Journal of Physical Chemistry A 111 (48), 12057-12068, 2007
2742007
The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared…
JR Thomas, BJ DeLeeuw, G Vacek, TD Crawford, Y Yamaguchi, ...
The Journal of chemical physics 99 (1), 403-416, 1993
2451993
Sources of error in electronic structure calculations on small chemical systems
D Feller, KA Peterson, TD Crawford
The Journal of chemical physics 124 (5), 054107, 2006
2142006
Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry
TD Crawford, E Kraka, JF Stanton, D Cremer
The Journal of Chemical Physics 114 (24), 10638-10650, 2001
1862001
Wiley Interdiscip
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012
1842012
Investigation of an asymmetric triple‐excitation correction for coupled‐cluster energies
TD Crawford, JF Stanton
International journal of quantum chemistry 70 (4‐5), 601-611, 1998
1661998
Reviews in Computational Chemistry
TD Crawford, HF Schaefer
Wiley 14, 33-136, 2000
1632000
M2@C79N (M = Y, Tb): Isolation and Characterization of Stable Endohedral Metallofullerenes Exhibiting M−M Bonding Interactions inside Aza[80]fullerene Cages
T Zuo, L Xu, CM Beavers, MM Olmstead, W Fu, TD Crawford, AL Balch, ...
Journal of the American Chemical Society 130 (39), 12992-12997, 2008
1602008
Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane
MC Tam, NJ Russ, TD Crawford
The Journal of chemical physics 121 (8), 3550-3557, 2004
1482004
Hartree–Fock orbital instability envelopes in highly correlated single-reference wave functions
TD Crawford, JF Stanton, WD Allen, HF Schaefer III
The Journal of chemical physics 107 (24), 10626-10632, 1997
1481997
The trans-HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants
RC Fortenberry, X Huang, JS Francisco, TD Crawford, TJ Lee
The Journal of chemical physics 135 (13), 134301, 2011
1242011
Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The model
EF Valeev, T Daniel Crawford
The Journal of chemical physics 128 (24), 244113, 2008
1232008
Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules
TD Crawford, RA King
Chemical physics letters 366 (5-6), 611-622, 2002
1162002
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ...
Journal of chemical theory and computation 14 (7), 3504-3511, 2018
1082018
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