Pinned Repositories
EnergyCompare
bib
.bibTex files for the ExoMol project
General
General
linear_KEO
Mathematica code to generate the matrix elements required to build the kinetic energy operator (KEO) of linear molecule HCCH for use in numerical ro-vibrational calculations. The elements are Taylor-expanded in a set of 3N-6 internal coordinates (this can be amended to 3N-5) up to a user-defined expansion order
TROVE
Theoretical ROVibrational Energies: A variational program for accurate nuclear motion calculations
katychubb's Repositories
katychubb/General
General
katychubb/linear_KEO
Mathematica code to generate the matrix elements required to build the kinetic energy operator (KEO) of linear molecule HCCH for use in numerical ro-vibrational calculations. The elements are Taylor-expanded in a set of 3N-6 internal coordinates (this can be amended to 3N-5) up to a user-defined expansion order