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- Yihan Shao, Laszlo Fusti Molnar, +65 authors Martin Head-Gordon
- Physical chemistry chemical physics : PCCP
- 2006

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package,… (More)

- Edward F. C. Byrd, Betsy M. Rice
- The journal of physical chemistry. A
- 2006

We present simple atom and group-equivalent methods that will convert quantum mechanical energies of molecules to gas phase heats of formation of CHNO systems. In addition, we predict heats of sublimation and vaporization derived from information obtained from the quantum-mechanically calculated electrostatic potential of each isolated molecule. The heats… (More)

- Jason A. Morrill, Edward F. C. Byrd
- Journal of molecular graphics & modelling
- 2008

A quantitative structure-property relationship (QSPR) based on the AM1 semiempirical quantum mechanical method was derived using the program, CODESSA, to describe published drop height impact sensitivities for 227 nitroorganic compounds. An eight-descriptor correlation equation having R(2)=0.8141 was obtained through a robust least median squares… (More)

- Jing Kong, Christopher A. White, +33 authors John A. Pople
- Journal of Computational Chemistry
- 2000

Q-Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules using both density functional theory and wave function-based methods. A review of the technical features contained within Q-Chem 2.0 is presented. This article contains brief descriptive… (More)

- Betsy M. Rice, Jennifer J Hare, Edward F. C. Byrd
- The journal of physical chemistry. A
- 2007

A quantum mechanically based procedure for estimation of crystal densities of neutral and ionic crystals is presented. In this method, volumes within 0.001 electrons/bohr3 isosurfaces of electron density for the constituent isolated neutral and ionic molecules are calculated to define the molecular volume or formula unit volumes used in predicting the… (More)

A recent study by Ahmed, Peterka, and Suits @J. Chem. Phys. 110, 4248 ~1999!# has presented the first experimentally derived estimate of the singlet–triplet gap in the simplest alkyne, acetylene. Their value, T0( ã B2)528 900 cm , does not agree with previous theoretical predictions using the coupled-cluster singles, doubles, and perturbative triples… (More)

- James P. Larentzos, Betsy M. Rice, Edward F. C. Byrd, N. Scott Weingarten, James V Lill
- Journal of chemical theory and computation
- 2015

ReaxFF (van Duin, A.C.T.; Dasgupta, S.; Lorant, F.; Goddard, W.A. J. Phys. Chem. A, 2001, 105, 9396-9409) reactive potentials are parametrized for cyclotrimethylene trinitramine (RDX) and 1,1-diamino-2,2-dinitroethene (FOX-7) in a novel application combining data envelopment analysis and a modern self-adaptive evolutionary algorithm to optimize multiple… (More)

We describe an alternative procedure for obtaining approximate Brueckner orbitals in ab initio electronic structure theory. Whereas approximate Brueckner orbitals have traditionally been obtained by mixing the orbitals until the coefficients of singly substituted determinants in the many-electron wave function become zero, we remove singly substituted… (More)

- Anthony D. Yau, Edward F. C. Byrd, Betsy M. Rice
- The journal of physical chemistry. A
- 2009

The atoms-in-molecules (AIM) theory has been proposed as a method to understand chemical stability through stationary properties of the electron density. To assess the applicability of this method for establishing such correlations with various performance and vulnerability properties of energetic materials, we calculated the Kohn-Sham density functional… (More)

The nondynamical correlation energy may be defined as the difference between full configuration interaction within the space of all valence orbitals and a single determinant of molecular orbitals ~Hartree–Fock theory!. In order to describe bond breaking, diradicals, and other electronic structure problems where Hartree–Fock theory fails, a reliable… (More)