Molcas Forum

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

New orbital viewer: Pegamoid

A new orbital viewer is available for use with (Open)Molcas: https://gitlab.com/Jellby/Pegamoid

Some of the most important features:

1. Can read and write the most important formats used in (Open)Molcas

2. Surfaces are computed on-the-fly, no pre-generation required (but grid files are supported too)

3. Selection of active space for CAS and RAS calculations

4. Display electron density and various types of "natural" orbitals

5. Completely open-source (GPL license)

I recommend using it with HDF5 files ($Project.*.h5).

It is written in python and should be multi-platform, although it has only been thoroughly tested on Linux.