1. gigadot
  2. Semantic-CompChem

Source

Semantic-CompChem /

Filename Size Date modified Message
src
186 B
289 B
4.6 KB
TODO List
Capture more properties in Gaussian grammar, i.e. basis set, ZPE, ZPVE, MOI, rotational constants, SCF Energey.
Revisit the AST structure for Molecule.
Add bond calculations.
Refractor AST2CML to be more abstract.
Get it ready for lensfield.
Add jumbo-antlr to lensfield.