- The electron cusp condition and the virial ratio as indicators of basis set quality
- Definitive ab initio structure for the X~ 2 A H2PO radical and resolution
- Monofluorinated hydrogen sulfide (HFS): A definitive theoretical prediction of the infrared spectrum
- Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry
- Rotational spectrum and theoretical structure of the carbene HC4N M. C. McCarthy,a)
- A benchmark study of the vertical electronic spectra of the linear chain radicals C2H and C4H
- On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution
- Classification of metal-oxide bonded interactions based on local potential-and kinetic-energy densities
- Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH
- Potential energy surface discontinuities in local correlation methods Nicholas J. Russ and T. Daniel Crawforda)
- Real versus artifactual symmetry-breaking effects in HartreeFock, density-functional, and coupled-cluster methods
- The aminoboranylideneiminoborane isomerization Victor M. Rosas-Garcia and T. Daniel Crawforda)
- Some surprising failures of Brueckner coupled cluster theory T. Daniel Crawford and John F. Stanton
- HartreeFock orbital instability envelopes in highly correlated single-reference wave functions
- Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions T. Daniel Crawford
- The weakly bound dinitrogen tetroxide molecule: High level single reference wavefunctions are good enough
- On the energy invariance of open-shell perturbation theory with respect to unitary transformations of molecular orbitals
- A comparison of two approaches to perturbation triple excitation corrections to the coupled-cluster singles and doubles method
- Benchmark studies of electron correlation in six-electron systems Justin T Fermann,a)gb) C. David Sherrill,`) T. Daniel Crawford,d) and Henry F. Schaefer III
- Rotational constants for the e 2A2 state of NO2 T. Daniel Crawford and Henry F. Schaefer III
- The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments,
- The lowest 2 A excited state of the water-hydroxyl complex
- THE JOURNAL OF CHEMICAL PHYSICS 134, 154304 (2011) Theoretical prediction of new dipole-bound singlet states for anions
- Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals
- A new spin-restricted triple excitation correction for coupled cluster theory T. Daniel Crawford
- Coupled cluster methods including triple excitations for excited states of radicals
- Coupled cluster calculations of optical rotatory dispersion of ,,S...-methyloxirane
- Potential curves and spectroscopic properties for the ground state of ClO and for the ground and various excited states of ClO
- Sources of error in electronic structure calculations on small chemical systems
- THE JOURNAL OF CHEMICAL PHYSICS 134, 034310 (2011) Electronic structure of the two isomers of the anionic form of p-coumaric
- A contribution to the understanding of the structure of xenon hexafluoride T. Daniel Crawford,a)
- A2 excited state of NO2: Evidence for a Cs equilibrium structure and a failure of some spin-restricted reference wavefunctions
- The structures of m-benzyne and tetrafluoro-m-benzyne Christopher E. Smith and T. Daniel Crawforda
- Aluminum monocarbonyl and aluminum isocarbonyl Steve S. Wesolowski,a)
- THE JOURNAL OF CHEMICAL PHYSICS 135, 214303 (2011) Vibrational frequencies and spectroscopic constants from quartic force
- THE JOURNAL OF CHEMICAL PHYSICS 135, 134301 (2011) The trans-HOCO radical: Quartic force fields, vibrational frequencies,