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- Robert M Parrish, Lori A Burns, +23 authors C. David Sherrill
- Journal of chemical theory and computation
- 2017

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release representsâ€¦ (More)

- Thomas KÃ¶rzdÃ¶rfer, Robert M Parrish, John S. Sears, C. David Sherrill, Jean-Luc BrÃ©das
- The Journal of chemical physics
- 2012

Predicting accurate bond-length alternations (BLAs) in long conjugated molecular chains has been a major challenge for electronic-structure theory for many decades. While Hartree-Fock (HF)â€¦ (More)

- Christopher A Sutton, Thomas KÃ¶rzdÃ¶rfer, +5 authors Jean-Luc BrÃ©das
- The Journal of chemical physics
- 2014

We investigate the torsion potentials in two prototypical Ï€-conjugated polymers, polyacetylene and polydiacetylene, as a function of chain length using different flavors of density functional theory.â€¦ (More)

- Robert M Parrish, Trent M Parker, C. David Sherrill
- Journal of chemical theory and computation
- 2014

Recently, we introduced an effective atom-pairwise partition of the many-body symmetry-adapted perturbation theory (SAPT) interaction energy decomposition, producing a method known as atomic SAPTâ€¦ (More)

- Sara I L Kokkila Schumacher, Edward G. Hohenstein, Robert M Parrish, Lee-Ping Wang, Todd J. MartÃnez
- Journal of chemical theory and computation
- 2015

We have recently introduced the tensor hypercontraction (THC) method for electronic structure, including MP2. Here, we present an algorithm for THC-MP2 that lowers the memory requirements as well asâ€¦ (More)

- Robert M Parrish, C. David Sherrill
- Journal of the American Chemical Society
- 2014

The influence of substituents on Ï€-stacking interactions has previously been explained by two competing hypotheses: a nonlocal effect in which tuning of the Ï€ density by the substituent alters theâ€¦ (More)

- James W. Snyder, Robert M Parrish, Todd J. MartÃnez
- The journal of physical chemistry letters
- 2017

Because of its computational efficiency, the state-averaged complete active-space self-consistent field (SA-CASSCF) method is commonly employed in nonadiabatic ab initio molecular dynamics. However,â€¦ (More)

- Edward G. Hohenstein, Robert M Parrish, C. David Sherrill, Todd J. MartÃnez
- The Journal of chemical physics
- 2012

The manipulation of the rank-four tensor of double excitation amplitudes represents a challenge to the efficient implementation of many electronic structure methods. We present a proof of concept forâ€¦ (More)

- Gerald V Gibbs, T. Daniel Crawford, +4 authors C. David Sherrill
- The journal of physical chemistry. A
- 2011

An understanding of the role played by intermolecular forces in terms of the electron density distribution is fundamental to the understanding of the self-assembly of molecules in the formation of aâ€¦ (More)

- Robert M Parrish, Edward G. Hohenstein, Todd J. MartÃnez
- Journal of chemical theory and computation
- 2016

We describe a simple modification ("balancing") of the block Davidson-Liu eigenvalue algorithm which allows the norms of the Krylov search directions to decrease naturally as convergence isâ€¦ (More)