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investigate atomic energies during simple chemical reaction

prototypingMatter of method developmentMatter of method development

Status: Open.

#323 In ferchault/APDFT;

· michasahre opened on May 19, 2021

·  

1.0

investigate geometry dependence for more complicated electronic structure

prototypingMatter of method developmentMatter of method development

Status: Open.

#322 In ferchault/APDFT;

· michasahre opened on May 19, 2021

model core electron density

prototypingMatter of method developmentMatter of method development

Status: Open.

#321 In ferchault/APDFT;

· michasahre opened on May 19, 2021

calculate contribution of core density

prototypingMatter of method developmentMatter of method development

Status: Open.

#320 In ferchault/APDFT;

· michasahre opened on May 19, 2021

Compare sum of atomic energies to electronic energy for geomtry changes

prototypingMatter of method developmentMatter of method development

Status: Open.

#319 In ferchault/APDFT;

· michasahre opened on May 19, 2021

Fits of alchemical potential vs geometry distortion?

prototypingMatter of method developmentMatter of method development

Status: Open.

#318 In ferchault/APDFT;

· michasahre opened on May 19, 2021

move slice ve 38 to alchemy

prototypingMatter of method developmentMatter of method development

Status: Open.

#316 In ferchault/APDFT;

· michasahre opened on Apr 28, 2021

get missing cube-file for compound 001847

prototypingMatter of method developmentMatter of method development

Status: Open.

#312 In ferchault/APDFT;

· michasahre opened on Apr 27, 2021

check tar.gz generation for last compounds in qm ve 38

prototypingMatter of method developmentMatter of method development

Status: Open.

#311 In ferchault/APDFT;

· michasahre opened on Apr 27, 2021

get atomic energies for amons < 32 ve

prototypingMatter of method developmentMatter of method development

Status: Open.

#299 In ferchault/APDFT;

· michasahre opened on Apr 12, 2021

sample geometries

prototypingMatter of method developmentMatter of method development

Status: Open.

#291 In ferchault/APDFT;

· michasahre opened on Mar 19, 2021

·  

1.0

Calculation Maintenance

prototypingMatter of method developmentMatter of method development

Status: Open.

#288 In ferchault/APDFT;

· michasahre opened on Mar 19, 2021