Difference between revisions of "AIMAll 2016"
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Revision as of 16:46, 31 January 2022
== Introduction ==AIMAll is a software package for performing quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analyses of molecular systems - starting from molecular wavefunction data. 1
Installed version(s)
The following versions are installed and currently available...
... on environment hpc-env/8.3:
- AIMAll/19.10.12-intel-2019b-linux_64bit
Loading / Using AIMAll
To load the desired version of the module, use the module load command, e.g.
module load hpc-env/8.3 module load AIMAll
Always remember: this commands are case sensitive!
Although the installed AIMAll version on our cluster is pre-compiled on and for Linux, the softwares binaries (located at $EBROOTAIMALL/bin ) end with .exe suffixes.
To start the AIMAll GUI, type in aimstudio.ish or aimstudio.exe after loading the software module. Please note, that as with all GUI-based applications on our cluster, this only works with an X11 connection enabled (on Linux shells ssh -X or ssh -Y)
Documentation
The full documentation can be found here.
