Parallel implementation of electronic structure energy, gradient, and Hessian calculations.

V, Lotrich; N, Flocke; M, Ponton; AD, Yau; A, Perera; E, Deumens; RJ, Bartlett

doi:10.1063/1.2920482

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Parallel implementation of electronic structure energy, gradient, and Hessian calculations.

Shared by NobleBlocks on May 1, 2008 • 12:00 AM UTC

Authors:

Lotrich V

Flocke N

Ponton M

Abstract

ACES III is a newly written program in which the computationally demanding components of the computational chemistry code ACES II [J. F. Stanton et al., Int. J. Quantum Chem. 526, 879 (1992); [ACES II program system, University of Florida, 1994] have been redesigned and implemented in parallel. The ...

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