MOLCAS Documentation


  • Installation Guide

    The first thing you should read to get Molcas working: what software/hardware you need to run Molcas and how to configure and build Molcas.
  • Quickstart Guide

    A brief introductory guide which addresses the needs of the novice or intermediate user. For all those who are relatively new to Molcas and want to immediately run simple calculations in order to become familiar with the program. It contains a set of problem- and program-based tutorials.
  • Reference Manual

    The Molcas User's Guide, a reference guide for the intermediate to advanced Molcas user. This contains information on the Molcas environment and the documentation for each modules.
  • Programming Guide

    Go here if you are a user who wants to start digging into the source code, or if you are a developer. Contains information on the structure of Molcas, how to build and patch Molcas, how to use internal utilities and information on debugging.
  • Hands-on Tutorials

    These are presentations given at Molcas workshops and offer a lot of practical information with respect to using Molcas.
  • Frequently Asked Questions (FAQ)

    These are questions that are frequently asked to which you can hopefully find a suitable answer.