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investigate atomic energies during simple chemical reaction
prototypingMatter of method developmentMatter of method developmentStatus: Open.investigate geometry dependence for more complicated electronic structure
prototypingMatter of method developmentMatter of method developmentStatus: Open.#322 In ferchault/APDFT;model core electron density
prototypingMatter of method developmentMatter of method developmentStatus: Open.#321 In ferchault/APDFT;calculate contribution of core density
prototypingMatter of method developmentMatter of method developmentStatus: Open.#320 In ferchault/APDFT;Compare sum of atomic energies to electronic energy for geomtry changes
prototypingMatter of method developmentMatter of method developmentStatus: Open.#319 In ferchault/APDFT;Fits of alchemical potential vs geometry distortion?
prototypingMatter of method developmentMatter of method developmentStatus: Open.#318 In ferchault/APDFT;move slice ve 38 to alchemy
prototypingMatter of method developmentMatter of method developmentStatus: Open.#316 In ferchault/APDFT;get missing cube-file for compound 001847
prototypingMatter of method developmentMatter of method developmentStatus: Open.#312 In ferchault/APDFT;check tar.gz generation for last compounds in qm ve 38
prototypingMatter of method developmentMatter of method developmentStatus: Open.#311 In ferchault/APDFT;get atomic energies for amons < 32 ve
prototypingMatter of method developmentMatter of method developmentStatus: Open.#299 In ferchault/APDFT;sample geometries
prototypingMatter of method developmentMatter of method developmentStatus: Open.Calculation Maintenance
prototypingMatter of method developmentMatter of method developmentStatus: Open.#288 In ferchault/APDFT;