3. Short Guide to Molcas

• 3.1. Quickstart Guide for Molcas
  • 3.1.1. Introduction
  • 3.1.2. Molcas Environment Setup
  • 3.1.3. Customization of Molcas Execution
  • 3.1.4. Molcas Command-Line Help System
  • 3.1.5. Input Structure and EMIL Commands
  • 3.1.6. Basic Examples
  • 3.1.7. Analyzing Results: Output Files and the LUSCUS Program
• 3.2. Problem Based Tutorials
  • 3.2.1. Electronic Energy at Fixed Nuclear Geometry
  • 3.2.2. Optimizing Geometries
  • 3.2.3. Computing Excited States
• 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