Contents

• Contents
• List of Figures
• List of Tables
• 1. Introduction
• 2. Help for the user of MOLCAS
• 3. Tutorials
  • 3.1 SEWARD -- An Integral Generation Program
  • 3.2 SCF -- A Self-Consistent Field Program
  • 3.3 RASSCF -- A Multi Configurational SCF Program
  • 3.4 RASREAD -- RASSCF Output Conversion Program
  • 3.5 RASSI -- A RAS State Interaction Program
  • 3.6 CASPT2 -- A Many Body Perturbation Program
  • 3.7 CASVB -- A non-orthogonal MCSCF program
  • 3.8 LUCITA -- An General Configuration Interaction Program
  • 3.9 MOTRA -- An Integral Transformation Program
  • 3.10 GUGA -- CI Coupling Coefficients Program
  • 3.11 MRCI -- A Configuration Interaction Program
  • 3.12 CPF -- A Coupled-Pair Functional Program
  • 3.13 CCSDT -- A Set of Coupled-Cluster Programs
  • 3.14 MBPT2 -- A Second-Order Many-Body PT RHF Program
  • 3.15 FFPT -- A Molecular Properties Program
  • 3.16 VIBROT -- A Program for Vibration-Rotation on Diatomic Molecules
  • 3.17 GENANO -- A Program to Generate ANO Basis Sets
  • 3.18 ALASKA -- A Program for Integral Derivatives
  • 3.19 SLAPAF -- A Program for Geometry Optimizations and Transition States
  • 3.20 MCKINLEY -- A Program for Integral Second Derivatives
  • 3.21 MCLR -- A Program for Linear Response Calcuations
  • 3.22 STRUCTURE -- A Molecular Structure Optimization Program
  • 3.23 AUTOMOLCAS -- An Input-Oriented MOLCAS Script
  • 3.24 Core and Embedding Potentials within the SEWARD Program
    • 3.24.1 seward input for Effective Core Potential calculations
    • 3.24.2 seward input for Embedded Cluster calculations
  • 3.25 C2MOLCAS
    • 3.25.1 Description
  • 3.26 grid_it: A Program for Orbital Visualization
  • 3.27 Writing MOLDEN input
  • 3.28 Most frequent error messages found in MOLCAS
  • 3.29 5.0 Flowchart
• 4. Examples
  • 4.1 Computing high symmetry molecules.
    • 4.1.1 A diatomic heteronuclear molecule: NiH
    • 4.1.2 A diatomic homonuclear molecule: C$_2$
    • 4.1.3 A transition metal dimer: Ni$_2$
    • 4.1.4 High symmetry systems in MOLCAS
  • 4.2 Geometry optimizations and numerical Hessians.
    • 4.2.1 Ground state optimizations
    • 4.2.2 Excited state optimizations
    • 4.2.3 Restrictions in symmetry or geometry.
  • 4.3 Excited states.
    • 4.3.1 The vertical spectrum of thiophene.
    • 4.3.2 Influence of the Rydberg orbitals and states. One example: guanine.
    • 4.3.3 Other cases.
  • 4.4 Calculations in a cavity.
    • 4.4.1 Solvent effects on ground states.
    • 4.4.2 Solvent effects on excited states.
  • 4.5 Computing a reaction path.
    • 4.5.1 Optimizing the geometries of reactants and products
    • 4.5.2 Finding a transition state geometry
    • 4.5.3 High quality wave functions at the obtained geometries
• 5. Acknowledgment
• Bibliography
• About this document ...