MOLCAS manual:
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4. Quickstart Guide for MOLCAS
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III. Short Guide to
MOLCAS
Subsections
4. Quickstart Guide for
MOLCAS
4.1 Introduction
4.2
MOLCAS
Environment Setup
4.3 Customization of
MOLCAS
Execution
4.4
MOLCAS
Command-Line Help System
4.5 Input Structure and EMIL Commands
4.6 Basic Examples
4.6.1 Simple Calculation on Water
4.6.2 Geometry Optimization
4.6.3 GASSCF method
4.6.4 Solvation Effects
4.7 Analyzing Results: Output Files and the
LUSCUS
Program
4.7.1 LUSCUS: Grid and Geometry Visualization
5. Problem Based Tutorials
5.1 Electronic Energy at Fixed Nuclear Geometry
5.2 Optimizing geometries
5.3 Computing excited states
6. Program Based Tutorials
6.1 8.1 Flowchart
6.2 Environment and EMIL Commands
6.3 GATEWAY - Definition of geometry, basis sets, and symmetry
6.3.1
GATEWAY
Output
6.3.2 Basis Set Superposition Error (BSSE)
6.3.3
GATEWAY
Basic and Most Common Keywords
6.4 SEWARD — An Integral Generation Program
6.5 SCF — A Self-Consistent Field program and Kohn Sham DFT
6.5.1 Running
SCF
6.5.2
SCF
Output
6.5.3 SCF - Basic and Most Common Keywords
6.6 MBPT2 — A Second-Order Many-Body PT RHF Program
6.7 RASSCF — A Multi Configurational SCF Program
6.7.1
RASSCF
Output
6.7.2 Storing and Reading
RASSCF
Orbitals and Wave Functions
6.7.3 RASSCF - Basic and Most Common Keywords
6.8 CASPT2 — A Many Body Perturbation Program
6.8.1
CASPT2
Output
6.8.2 CASPT2 - Basic and Most Common Keywords
6.9 RASSI — A RAS State Interaction Program
6.9.1
RASSI
Output
6.9.2 RASSI - Basic and Most Common Keywords
6.9.3 CASVB — A non-orthogonal MCSCF program
6.9.4
CASVB
input
6.9.5
CASVB
output
6.9.6 Viewing and plotting VB orbitals
6.10 MOTRA — An Integral Transformation Program
6.10.1
motra
Output
6.10.2 MOTRA - Basic and Most Common Keywords
6.11 GUGA — CI Coupling Coefficients Program
6.11.1
GUGA
Output
6.12 MRCI — A Configuration Interaction Program
6.12.1
mrci
Output
6.13 CPF — A Coupled-Pair Functional Program
6.13.1
cpf
Output
6.14 CCSDT — A Set of Coupled-Cluster Programs
6.14.1
CCSDT
Outputs
6.14.2 Example of a CCSD(T) calculation
6.14.3 CCSDT - Basic and Most Common Keywords
6.15 Other Multiconfigurational and Multireference Methods
6.16 ALASKA and SLAPAF: A Molecular Structure Optimization
6.16.1 SLAPAF - Basic and Most Common Keywords
6.17 MCKINLEY — A Program for Integral Second Derivatives
6.17.1 MCKINLEY - Basic and Most Common Keywords
6.18 MCLR — A Program for Linear Response Calculations
6.18.1 MCLR program - Basic and Most Common Keywords
6.19 GENANO — A Program to Generate ANO Basis Sets
6.20 FFPT — A Finite Field Perturbation Program
6.20.1
ffpt
Output
6.21 VIBROT — A Program for Vibration-Rotation on Diatomic Molecules
6.22 SINGLE_ANISO — A Magnetism of Complexes Program
6.22.1
SINGLE_ANISO
Output
6.22.2 SINGLE_ANISO - Basic and Most Common Keywords
6.23 POLY_ANISO — Semi -
ab initio
Electronic Structure and Magnetism of Polynuclear Complexes Program
6.23.1
POLY_ANISO
Output
6.23.2 POLY_ANISO - Basic and Most Common Keywords
6.24 GRID_IT: A Program for Orbital Visualization
6.24.1 GRID_IT - Basic and Most Common Keywords
6.25 Writing MOLDEN input
6.26 Most frequent error messages found in MOLCAS
6.27 Tools for selection of the active space
6.28 Some practical HINTS
6.28.1 GATEWAY/SEWARD program:
6.28.2 SCF program
6.28.3 RASSCF program:
6.28.4 Selection of active spaces:
6.28.5 CASPT2 program:
6.28.6 RASSI program:
6.28.7 Geometry optimization
6.28.8 Solvent effects
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4. Quickstart Guide for MOLCAS
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3.1 Tailoring
