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#1 2018-09-12 15:10:18
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,009
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:
Can read and write the most important formats used in (Open)Molcas
Surfaces are computed on-the-fly, no pre-generation required (but grid files are supported too)
Selection of active space for CAS and RAS calculations
Display electron density and various types of "natural" orbitals
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.
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