4.1. The Molcas environment

This section describes how to use the Molcas program system. The reader is assumed to be familiar with the workings of the operating system, and only issues that are Molcas specific will be covered.

• 4.1.1. Overview
  • 4.1.1.1. Programs in the system
  • 4.1.1.2. Files in the system
• 4.1.2. Commands and environment variables
  • 4.1.2.1. Commands
  • 4.1.2.2. Project name and working directory
  • 4.1.2.3. Input
  • 4.1.2.4. Preparing a job
  • 4.1.2.5. System variables
• 4.1.3. General input structure. EMIL commands
  • 4.1.3.1. Molcas input
  • 4.1.3.2. EMIL commands
  • 4.1.3.3. Use of shell parameters in input
  • 4.1.3.4. Customization of molcas input