| 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 | 1289 | 2017 |
| 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 | 1193 | 2012 |
| An introduction to coupled cluster theory for computational chemists TD Crawford, HF Schaefer III Reviews in computational chemistry 14, 33-136, 2007 | 1086 | 2007 |
| 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), 2020 | 829 | 2020 |
| Ab initio calculation of molecular chiroptical properties TD Crawford Theoretical Chemistry Accounts 115 (4), 227-245, 2006 | 426 | 2006 |
| 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 | 319 | 2007 |
| 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 | 299 | 2007 |
| 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 | 255 | 1993 |
| Sources of error in electronic structure calculations on small chemical systems D Feller, KA Peterson, TD Crawford The Journal of chemical physics 124 (5), 2006 | 236 | 2006 |
| Wiley Interdiscip JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ... Rev.: Comput. Mol. Sci 2 (4), 556-565, 2012 | 209 | 2012 |
| 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 | 201 | 2001 |
| Reviews in Computational Chemistry TD Crawford, HF Schaefer, KB Lipkowitz, DB Boyd Reviews in Computational Chemistry 14, 2000 | 193 | 2000 |
| 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 | 190 | 1998 |
| 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 | 189 | 2008 |
| DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ... Physical chemistry chemical physics 24 (47), 28700-28781, 2022 | 188 | 2022 |
| 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 | 157 | 1997 |
| 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 | 156 | 2018 |
| 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 | 156 | 2004 |
| 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), 2011 | 148 | 2011 |
| Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD (T) R12 model EF Valeev, T Daniel Crawford The Journal of chemical physics 128 (24), 2008 | 140 | 2008 |
