C. David Sherrill

发表

PSI3: An open‐source Ab Initio electronic structure package

Matthew L. Leininger, T. Daniel Crawford, Justin T. Fermann, 2007, J. Comput. Chem..

Assessment of standard force field models against high‐quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions

Bobby G. Sumpter, Ross C. Walker, Ian R. Gould, 2009, J. Comput. Chem..

Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices

Matthew L. Leininger, Henry F. Schaefer, C. David Sherrill, 2001, J. Comput. Chem..

PSI4Education: Computational Chemistry Labs Using Free Software

Ashley Ringer McDonald, Ryan C. Fortenberry, C. David Sherrill, 2015 .

Iterative Coupled‐Cluster Methods on Graphics Processing Units

Jeff R. Hammond, C. David Sherrill, A. Eugene DePrince, 2016 .

Density-fitted singles and doubles coupled cluster on graphics processing units

Bobby G. Sumpter, C. David Sherrill, A. Eugene DePrince, 2014 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Psi4: an open‐source ab initio electronic structure program

Matthew L. Leininger, Henry F. Schaefer, T. Daniel Crawford, 2012 .

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

C. David Sherrill, Daniel L. Cheney, Steven A. Spronk, 2021, J. Chem. Inf. Model..

On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies

Rigoberto Hernandez, Henry F. Schaefer, Edward F. Valeev, 2003 .

Potential energy curves for cation-pi interactions: off-axis configurations are also attractive.

C. David Sherrill, Ryan P. Steele, R. Steele, 2009, The journal of physical chemistry. A.

Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models

Anna I. Krylov, Martin Head-Gordon, C. David Sherrill, 2000 .

The Ã 1Au state and the T2 potential surface of acetylene: Implications for triplet perturbations in the fluorescence spectra of the Ã state

John F. Stanton, Jürgen Gauss, C. David Sherrill, 1996 .

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

C. David Sherrill, Edward G. Hohenstein, C. Sherrill, 2010 .

Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra

Jean-Luc Brédas, C. David Sherrill, Noa Marom, 2012 .

The Energy Computation Paradox and ab initio Protein Folding

Kenneth M. Merz, Bing Wang, John C. Faver, 2011, PloS one.

A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH+, and NH†

Berhane Temelso, Edward F. Valeev, C. David Sherrill, 2004 .

Beyond the benzene dimer : An investigation of the additivity of π-π interactions

C. David Sherrill, C. Sherrill, Tony P Tauer, 2005 .

Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations

C. David Sherrill, C. Sherrill, M. Sinnokrot, 2004 .

Energy component analysis of π interactions.

C. David Sherrill, C. Sherrill, 2013, Accounts of chemical research.

Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods

C. David Sherrill, Micah L. Abrams, C. Sherrill, 2004 .

High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers

C. David Sherrill, C. Sherrill, M. Sinnokrot, 2006 .

Chapter 4 Bond Breaking in Quantum Chemistry

C. David Sherrill, C. Sherrill, 2005 .

Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction.

C. David Sherrill, Todd J. Martínez, Edward G. Hohenstein, 2014, The Journal of chemical physics.

Optimization of MCSCF excited states using directions of negative curvature

Matthew L. Leininger, Mark R. Hoffmann, C. David Sherrill, 2002 .

Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer

Edward F. Valeev, C. David Sherrill, C. Sherrill, 2002 .

Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions

C. David Sherrill, C. Sherrill, M. Sinnokrot, 2003 .

Second order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model

Anna I. Krylov, Martin Head-Gordon, C. David Sherrill, 2000 .

Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals

Anna I. Krylov, C. David Sherrill, C. Sherrill, 2002 .

Python implementation of the restrained electrostatic potential charge model

Asem Alenaizan, C. David Sherrill, Lori A. Burns, 2019, International Journal of Quantum Chemistry.

Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene

Martin Head-Gordon, Edward F. C. Byrd, C. David Sherrill, 2000 .

Is Mo/ller–Plesset perturbation theory a convergent ab initio method?

Matthew L. Leininger, C. David Sherrill, Wesley D. Allen, 2000 .

The XΣg+1, BΔg1, and B′Σg+1 states of C2: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks

C. David Sherrill, Piotr Piecuch, P. Piecuch, 2005 .

The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation

Edward F. Valeev, C. David Sherrill, C. Sherrill, 2003 .

Bond breaking in quantum chemistry : A comparison of single-and multi-reference methods

Antara Dutta, C. David Sherrill, Micah L. Abrams, 2007 .

Benchmark configuration interaction spectroscopic constants for X 1Σg+ C2 and X 1Σ+ CN+

Matthew L. Leininger, C. David Sherrill, Wesley D. Allen, 1998 .

ON THE PERFORMANCE OF DENSITY FUNCTIONAL THEORY FOR SYMMETRY-BREAKING PROBLEMS

Martin Head-Gordon, C. David Sherrill, M. Head‐Gordon, 1999 .

Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.

Uğur Bozkaya, C. David Sherrill, C. Sherrill, 2014, The Journal of chemical physics.

Substituent Effects in π−π Interactions: Sandwich and T-Shaped Configurations

C. David Sherrill, C. Sherrill, M. Sinnokrot, 2004 .

A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks

C. David Sherrill, Micah L. Abrams, C. Sherrill, 2003 .

Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions

C. David Sherrill, Micah L. Abrams, C. Sherrill, 2004 .

An assessment of the accuracy of multireference configuration interaction (MRCI) and complete-active-space second-order perturbation theory (CASPT2) for breaking bonds to hydrogen

C. David Sherrill, Micah L. Abrams, C. Sherrill, 2003 .

Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model

Anna I. Krylov, Martin Head-Gordon, Edward F. C. Byrd, 1998 .

The Configuration Interaction Method: Advances in Highly Correlated Approaches

C. David Sherrill, H. Schaefer, C. Sherrill, 1999 .

Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods

Antara Dutta, C. David Sherrill, C. Sherrill, 2003 .

Wavefunction methods for noncovalent interactions

C. David Sherrill, Edward G. Hohenstein, C. Sherrill, 2012 .

Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+

Anna I. Krylov, Martin Head-Gordon, Edward F. C. Byrd, 1998 .

A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?

Anna I. Krylov, C. David Sherrill, C. Sherrill, 2003 .