MOLCAS manual:
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3.1 Introduction
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I. Tutorials and Examples
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I. Tutorials and Examples
3. How to run
MOLCAS
in a nutshell
Subsections
3.1 Introduction
3.2 Environment Setup
3.3 Customization of molcas execution
3.4
MOLCAS
Command-Line Help System
3.5 Input Structure and EMIL Commands
3.6 Basic Examples
3.6.1 A simple calculation on water
3.6.2 Using a z-Matrix
3.6.3 Running a geometry optimization
3.6.4 Solvation effects
3.7 Basic and More Common Keywords
3.7.1 Environment and EMIL commands
3.7.2 GATEWAY - Definition of geometry, basis sets, and symmetry
3.7.3 SEWARD - An integral generation program
3.7.4 SCF - An SCF and DFT program
3.7.5 RASSCF - A multiconfigurational MCSCF program
3.7.6 CASPT2 - A second-order multiconfigurational perturbation program
3.7.7 RASSI - A state-interaction properties program
3.7.8 MCLR program - A multiconfigurational linear-response program
3.7.9 SLAPAF - A geometry-relaxation program
3.7.10 GRID_IT - A program to compute densities and graphical interface
3.7.11 MBPT2 - An MP2 program
3.7.12 MOTRA - A molecular-basis transformation program
3.7.13 CCSDT - A coupled-cluster program
3.8 Getting Information: Outputs and GUI
3.8.1 MING: a Graphical Molcas Input Generator
3.8.2 GV: Grid an Geometry visualization
Next:
3.1 Introduction
Up:
I. Tutorials and Examples
Previous:
I. Tutorials and Examples
