T. Daniel Crawford
T. Daniel Crawford
Professor of Chemistry, Virginia Tech
Verifierad e-postadress på vt.edu - Startsida
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An introduction to coupled cluster theory for computational chemists
TD Crawford, HF Schaefer
Reviews in computational chemistry 14, 33-136, 2000
8382000
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
8072012
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
7322017
Ab initio calculation of molecular chiroptical properties
TD Crawford
Theoretical Chemistry Accounts 115 (4), 227-245, 2006
3722006
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
3042007
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
2552007
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
2391993
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
1842006
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
1792001
Wiley Interdiscip
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012
1572012
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
1531998
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
1402008
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
1381997
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
1372004
Reviews in Computational Chemistry
TD Crawford, HF Schaefer
Wiley 14, 33-136, 2000
1212000
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
1132011
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
1122008
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
1032002
Conformations of [10] annulene: more bad news for density functional theory and second-order perturbation theory
RA King, TD Crawford, JF Stanton, HF Schaefer
Journal of the American Chemical Society 121 (46), 10788-10793, 1999
1001999
Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules
TD Crawford, PJ Stephens
The Journal of Physical Chemistry A 112 (6), 1339-1345, 2008
992008
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Artiklar 1–20