Software and databases

AMOS Gateway: A Science Gateway for Atomic, Molecular, and Optical Physics.

• B-spline Atomic R-matrix code (BSR)

• B-spline Dirac-Hartree-Fock Program (DBSR HF)

• Convergent Close Coupling (CCC)

• ePolyScat

• General Relativisitic Atomic Structure Package (GRASP)

• R-matrix with time dependence (RMT)

• Spline Hartree-Fock Program (SPHF)

• Time-dependent Recursive IndeXing (tRecX)

• UK Molecular R-matrix (UKRmol+)

• XCHEM

Atomic physics

• • Los Alamos Atomic Physics Codes

  • MCHF/MCDHF

  • grasp2K

  • Herman-Skillman Program Code (no longer available at the original website)

Molecular physics

• • Basis Set Exchange

  • MOLDEN a pre- and post processing program of molecular electronic structure

  • Dalton

  • Open MOLCAS, MOLCAS

  • MOLPRO

  • COLUMBUS

Databases

• • IAEA Atomic and Molecular Data Unit

  • NIST Physical Reference Data

  • The diatomic molecular spectroscopy database (spectroscopy constants of ground states and first excited states of diatomic polar molecules with relevance to astrophysics and cold chemistry) [Ref]

  • WebElements

  • X-Ray Data Booklet

  • NIST Atomic Spectra Database

  • Fundamental physical constants

  • X-Ray Interactions With Matter, http://henke.lbl.gov/optical_constants (currently broken; see the original paper as a replacement)