Overview

Teaching: min
Exercises: min

Questions

Objectives

Table of Content

1. Theory and Hands with OpenMolcas

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1.1. Slides

• Excited States with Multi-Reference Self-Consistent Field Methods
• Calculation of Excited States with CASSCF in OpenMolcas

1.2. Videorecording of the session

Morning, July 7 section

• Zoom recording

• Webcast

1.3. Installation

The OpenMolcas package is available from https://github.com/Molcas/OpenMolcas. Please refer to this side for download/installation instructions.

The OpenMolcas version installed for the workshop is located in /projects/academic/cyberwksp21/Software/openmolcas_V21.10 It is linked to Intel Compiler/MKL and the HDF5 library from the Anaconda environment “py39”.

Please see the instructions in the task sheet to learn how to run OpenMolcas.

Key Points