Abstract
We present a method which uses the results of a molecular Kohn-Sham calculation at a reference geometry to approximate the energy at many different geometries. The Kohn-Sham electron density of the reference geometry is decomposed into atomic fragments, which move with the nuclei to approximate the density at a new geometry and the energy is evaluated with the Harris-Foulkes functional. Preliminary results for a biological quantum-mechanics/molecular-mechanics trajectory are promising: the errors of reference-geometry Harris-Foulkes (compared to full self-consistent Kohn-Sham) for the PBE exchange-correlation functional have the same magnitude as the difference between the energies of PBE and BLYP. (C) 2011 American Institute of Physics. [doi:10.1063/1.3625433]
Original language | English |
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Article number | 084105 |
Number of pages | 6 |
Journal | Journal of Chemical Physics |
Volume | 135 |
Issue number | 8 |
DOIs | |
Publication status | Published - 28 Aug 2011 |
Keywords
- ELECTRON-DENSITY
- KOHN-SHAM THEORY
- CLAISEN REARRANGEMENT
- MOLECULAR-DYNAMICS SIMULATIONS
- GAUSSIAN-BASIS SETS
- ORBITAL METHODS
- ENZYME CATALYSIS
- MASSIVELY MULTICORE PARALLELIZATION
- CHORISMATE MUTASE
- TRANSITION-STATE STABILIZATION