JEDI

Jedi is a program that implement JEDI analysis.

Installation

make
make install

Usage

jedi XYZ_eq_geom XYZ_def_geom DAT_redundant DAT_hessian 

• XYZ_eq_geom: equilibrium geometry in XYZ format
• XYZ_def_geom: deformed geometry in XYZ format
• DAT_redundant: redundant internal curvilinear coordinates in the format:

  B nbonds
  atom1 atom2
  ...

  A nangles
  atom1 atom2 atom3
  ...
  
  D ndihed
  atom1 atom2 atom3 atom4
  ...

A first line contains the type of curvilinear coordinate (B: bonds, A: angles, D: dihedral angles), followed by the quantity (i.e. p, q, or k). After, p, q or k lines should ne specified having the label of the atoms that describe the set of coordinates: two atoms are needed for bonds, three for angles, and four for dihedrals.

• DAT_hessian: hessian in atomic units (i.e. Hartree/bohr^2 for bonds, Hartree/rad^2 for angles, Hartree/(bohr.rad) for mixed rows and columns of the matrix)

License

[MIT]