3. Short Guide to Molcas¶
- 3.1. Quickstart Guide for Molcas
- 3.2. Problem Based Tutorials
- 3.3. Program Based Tutorials
- 3.3.1. Molcas Flowchart
- 3.3.2. Environment and EMIL Commands
- 3.3.3. GATEWAY — Definition of geometry, basis sets, and symmetry
- 3.3.4. SEWARD — An Integral Generation Program
- 3.3.5. SCF — A Self-Consistent Field program and Kohn–Sham DFT
- 3.3.6. MBPT2 — A Second-Order Many-Body PT RHF Program
- 3.3.7. RASSCF — A Multi Configurational Self-Consistent Field Program
- 3.3.8. CASPT2 — A Many Body Perturbation Program
- 3.3.9. NEVPT2 — \(n\)-Electron Valence State Second-Order Perturbation Theory
- 3.3.10. RASSI — A RAS State Interaction Program
- 3.3.11. CASVB — A non-orthogonal MCSCF program
- 3.3.12. MOTRA — An Integral Transformation Program
- 3.3.13. GUGA — A Configuration Interaction Coupling Coefficients Program
- 3.3.14. MRCI — A Configuration Interaction Program
- 3.3.15. CPF — A Coupled-Pair Functional Program
- 3.3.16. CCSDT — A Set of Coupled-Cluster Programs
- 3.3.17. ALASKA and SLAPAF — A Molecular Structure Optimization
- 3.3.18. MCKINLEY — A Program for Integral Second Derivatives
- 3.3.19. MCLR — A Program for Linear Response Calculations
- 3.3.20. GENANO — A Program to Generate ANO Basis Sets
- 3.3.21. FFPT — A Finite Field Perturbation Program
- 3.3.22. VIBROT — A Program for Vibration–Rotation on Diatomic Molecules
- 3.3.23. SINGLE_ANISO — A Magnetism of Complexes Program
- 3.3.24. POLY_ANISO — Semi-ab initio Electronic Structure and Magnetism of Polynuclear Complexes Program
- 3.3.25. GRID_IT — A Program for Orbital Visualization
- 3.3.26. Writing MOLDEN input
- 3.3.27. Tools for selection of the active space
- 3.3.28. Most frequent error messages found in Molcas
- 3.3.29. Some practical hints