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. RASSI — A RAS State Interaction Program
- 3.3.10. CASVB — A non-orthogonal MCSCF program
- 3.3.11. MOTRA — An Integral Transformation Program
- 3.3.12. GUGA — A Configuration Interaction Coupling Coefficients Program
- 3.3.13. MRCI — A Configuration Interaction Program
- 3.3.14. CPF — A Coupled-Pair Functional Program
- 3.3.15. CCSDT — A Set of Coupled-Cluster Programs
- 3.3.16. ALASKA and SLAPAF — A Molecular Structure Optimization
- 3.3.17. MCKINLEY — A Program for Integral Second Derivatives
- 3.3.18. MCLR — A Program for Linear Response Calculations
- 3.3.19. GENANO — A Program to Generate ANO Basis Sets
- 3.3.20. FFPT — A Finite Field Perturbation Program
- 3.3.21. VIBROT — A Program for Vibration–Rotation on Diatomic Molecules
- 3.3.22. SINGLE_ANISO — A Magnetism of Complexes Program
- 3.3.23. POLY_ANISO — Semi-ab initio Electronic Structure and Magnetism of Polynuclear Complexes Program
- 3.3.24. GRID_IT — A Program for Orbital Visualization
- 3.3.25. Writing MOLDEN input
- 3.3.26. Tools for selection of the active space
- 3.3.27. Most frequent error messages found in Molcas
- 3.3.28. Some practical hints