Custom version of Avogadro visualization software

This is a fork from the original repository at gitHub: https://github.com/cryos/avogadro that adds some extra characteristics to read data from fchk files generated with qchem using the RAS-CI method.

Characteristics

  • Natural orbitals

  • Spin density

  • Fractional occupnacy density (FOD)

Repository

This version can be downloaded from GitHub (spin_density branch) at:

https://github.com/abelcarreras/avogadro/tree/spin_density

General instructions

Donwload and compile. You may need to install the following libraries:

  • QT4

  • open-babel (+2.3.x)

  • Zlib

  • build-essentials

Ubuntu instructions

Using ubuntu all libraries may be installed via Ubuntu repository:

apt-get install build-essentials zlib1g libopenbabel-dev
apt-get install qt4-default qt4-dev-tools libqt4-dev

Special mac instructions

An already compiled version of Avogadro for mac is avalable under request. To run this version you still need to install the requiered libraries. A simple way to do it is using brew (https://brew.sh):

Before running avogadro, open a terminal and type:

  1. /usr/bin/ruby -e “$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)”

  2. brew tap cartr/qt4

  3. brew tap-pin cartr/qt4

  4. brew install qt@4

  5. brew install open-babel

Note

Now OpenBabel +2.3.x library should be compiled from source (https://github.com/openbabel/openbabel)

Note

On macOS 10.15+ (Catalina+) openGL became semi-unsupported and present some issues. To solve them, info.plist file placed in Avogadro.app/Contents/ should be changed as follows (https://github.com/ioquake/ioq3/issues/422#issuecomment-541193050)

<key>NSHighResolutionCapable</key>
<false/>