Contents

Note

Most of this documentation precedes the creation of OpenMolcas. It is probably outdated in several points, and it may mention features not available in OpenMolcas.

• 1. Introduction
  • 1.1. Introduction to Molcas
    • 1.1.1. Molcas, Quantum Chemistry Software
    • 1.1.2. The Molcas Manual
    • 1.1.3. New features and updates
    • 1.1.4. Parallelization efforts for Molcas modules
    • 1.1.5. Acknowledgment
    • 1.1.6. Citation for OpenMolcas and Molcas
    • 1.1.7. Web Site
    • 1.1.8. Disclaimer
• 2. Installation Guide
  • 2.1. Installation
    • 2.1.1. Prerequisites
    • 2.1.2. Configuring Molcas
    • 2.1.3. Building Molcas
    • 2.1.4. GUI and documentation
  • 2.2. Parallel Installation
    • 2.2.1. Supported MPI implementations
    • 2.2.2. Using an external Global Arrays installation (optional step)
    • 2.2.3. General overview of the procedure with the configure script (alternative 1)
    • 2.2.4. General overview of the procedure with cmake (alternative 2)
    • 2.2.5. Running Molcas in parallel
  • 2.3. Installation of CheMPS2–Molcas interface for DMRG calculations
  • 2.4. Installation of Dice–Molcas interface for HCI calculations
  • 2.5. Installation of Molcas for Stochastic-CASSCF calculations
    • 2.5.1. Uncoupled Form
    • 2.5.2. Embedded form
  • 2.6. Maintaining the package
    • 2.6.1. Tailoring
    • 2.6.2. Applying patches
• 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
• 4. User’s Guide
  • 4.1. The Molcas environment
    • 4.1.1. Overview
    • 4.1.2. Commands and environment variables
    • 4.1.3. General input structure. EMIL commands
  • 4.2. Programs
    • 4.2.1. ALASKA
    • 4.2.2. AVERD
    • 4.2.3. CASPT2
    • 4.2.4. CASVB
    • 4.2.5. CCSDT
    • 4.2.6. CHCC
    • 4.2.7. CHT3
    • 4.2.8. CMOCORR ¤
    • 4.2.9. CPF
    • 4.2.10. DIMERPERT ¤
    • 4.2.11. DMRGSCF
    • 4.2.12. DYNAMIX
    • 4.2.13. EMBQ ¤
    • 4.2.14. ESPF (+ QM/MM interface)
    • 4.2.15. EXPBAS
    • 4.2.16. EXTF
    • 4.2.17. FALCON ¤
    • 4.2.18. FALSE
    • 4.2.19. FFPT
    • 4.2.20. GATEWAY
    • 4.2.21. GENANO
    • 4.2.22. GEO ¤
    • 4.2.23. GRID_IT
    • 4.2.24. GUESSORB
    • 4.2.25. GUGA
    • 4.2.26. GUGACI
    • 4.2.27. GUGADRT
    • 4.2.28. LEVEL
    • 4.2.29. LOCALISATION
    • 4.2.30. LOPROP
    • 4.2.31. MBPT2
    • 4.2.32. MCKINLEY (a.k.a. DENALI)
    • 4.2.33. MCLR
    • 4.2.34. MCPDFT
    • 4.2.35. MKNEMO ¤
    • 4.2.36. MOTRA
    • 4.2.37. MPPROP
    • 4.2.38. MPSSI
    • 4.2.39. MRCI
    • 4.2.40. MULA
    • 4.2.41. NEMO ¤
    • 4.2.42. NEVPT2
    • 4.2.43. NUMERICAL_GRADIENT
    • 4.2.44. POLY_ANISO
    • 4.2.45. QMSTAT
    • 4.2.46. QUATER
    • 4.2.47. RASSCF
    • 4.2.48. RASSI
    • 4.2.49. RHODYN
    • 4.2.50. RPA
    • 4.2.51. SCF
    • 4.2.52. SEWARD
    • 4.2.53. SINGLE_ANISO
    • 4.2.54. SLAPAF
    • 4.2.55. SURFACEHOP
    • 4.2.56. SYMMETRIZE
    • 4.2.57. VIBROT
    • 4.2.58. WFA
    • 4.2.59. The Basis Set Libraries
  • 4.3. GUI
    • 4.3.1. Writing LUSCUS/MOLDEN input
• 5. Advanced Examples and Annexes
  • 5.1. Examples
    • 5.1.1. Computing high symmetry molecules
    • 5.1.2. Geometry optimizations and Hessians
    • 5.1.3. Computing a reaction path
    • 5.1.4. High quality wave functions at optimized structures
    • 5.1.5. Excited states
    • 5.1.6. Solvent models
    • 5.1.7. Computing relativistic effects in molecules
  • 5.2. Annexes
    • 5.2.1. Extra information about basis sets and integrals
    • 5.2.2. Core and Embedding Potentials within the SEWARD Program

• Bibliography

• Index