3.3. Program Based Tutorials¶
The Molcas suite of Quantum Chemical programs is modular in design. The desired calculation is achieved by executing a list of Molcas program modules in succession, while potentially manipulating the program information files. If the information files from a previous calculation are saved, then a subsequent calculation need not recompute them. This is dependent on the correct information being preserved in the information files for subsequent calculations. Each module has keywords to specify the functions to be carried out, and many modules rely on the specification of keywords in previous modules.
The following sections describe the use of the Molcas modules and their inter-relationships. Each module is introduced in the approximate order for performing a typical calculation. A complete flowchart for the Molcas suite of programs follows.
- 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