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Parallel implementation of electronic structure energy, gradient, and Hessian calculations.
ACES III is a newly written program in which the computationally demanding components of the computational chemistry code ACES II have been redesigned and implemented in parallel.
Time-dependent theoretical treatments of the dynamics of electrons and nuclei in molecular systems
An overview is presented of methods for time-dependent treatments of molecules as systems of electrons and nuclei. The theoretical details of these methods are reviewed and contrasted in the light of
The Future of Cloud for Academic Research Computing
On rotational coherent states in molecular quantum dynamics
Coherent states suitable for the description of molecular rotations are developed and their connection to similar coherent states in the literature are explored. In particular their quasiclassical
Fracture, water dissociation, and proton conduction in SiO2 nanochains.
It is shown that water not only substantially weakens a silica nanochain that has been the focus of much recent research but also leads to novel proton conduction in the SiO2 chain, a string of orthogonal two-membered rings.
A versatile AMBER‐Gaussian QM/MM interface through PUPIL
The benefit is to allow the application of the advanced MD techniques available in AMBER to a hybrid QM/MM system in which the forces and energy on the QM part can be computed by any of the methods available in Gaussian.
Charge exchange collisions of slow C6+ with atomic and molecular H
Abstract Charge exchange in collisions of C6+ ions with H and H2 is investigated theoretically at projectile energies 0.1 < E < 10 keV/amu, using electron nuclear dynamics (END) − a semi-classical
Software design of ACES III with the super instruction architecture
The Advanced Concepts in Electronic Structure (ACES) III software is a completely rewritten implementation for parallel computer architectures of the most used capabilities in ACES II, including the