Dalton Project

• Installation
  • Dalton program
  • LSDalton Program
  • Developers
• Development guide
  • Code Style
  • Continuous Integration and Code Coverage
  • Documentation

Tutorials

• Plotting of Spectra
  • UV/vis Spectrum
  • Two-Photon Absorption Spectrum
  • X-ray Absorption Spectroscopy using Coupled-Cluster methods
  • Vibrational IR and/or Raman Spectrum
• Calculation of NMR parameters
  • Shieldings
• Vibrational Corrections to Properties
  • Correction to NMR shieldings using a linear fitting
  • Correction to spin-spin coupling constants using a polynomial fitting
  • Correction to frequency-dependent polarizabilities using a linear fitting
• Complete Active Space Self-Consistent Field
  • Specifying CAS
  • Picking CAS based on Natural Orbital Occupations
• Short-Range Density Functional Theory
  • HF–srDFT
  • MP2–srDFT
  • CAS–srDFT

Code Documentation

• molecule
• basis
• qcmethod
• property
• program
• dalton
• gaussian
• lsdalton
• mol_reader
• symmetry
• natural_occupation
• vibrational_analysis
• vibrational_averaging
• spectrum