AIMAll 2016
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 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!
Using AIMAll
AIMAll with Graphical User Interface (GUI)
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)
AIMAll with Command Line Interface (CLI)
To find out on how to use AIMAll only with the command line, you can type in aimqb.ish -nogui -help after loading the module to print out a help text to get you started:
$ aimqb.ish -nogui -help AIMAll Professional license check succeeded. AIMAll Professional features will be available. AIMQB (Version 19.10.12, Professional) Copyright (c) 1997-2019 by Todd A. Keith AIMQB is a component of the AIMAll package ( http://aim.tkgristmill.com ) Licensed To: University of Oldenburg, Prof. Thomas Mueller Command-line Usage: aimqb [options] [wfxfile | wfnfile | fchkfile] options: [-bim=auto/proaim/promega/promega1/promega5] (default is -bim=auto) [-iasmesh=sparse/medium/fine/veryfine/superfine] (default is -iasmesh=fine) [-capture=auto/basic/extended] (default is -capture=auto) [-boaq=auto/auto_gs2/auto_gs4/ gs1/gs2/gs3/gs4/gs5/gs6/gs7/gs8/gs9/gs10/gs15/ gs20/gs25/gs30/gs35/gs40/gs45/gs50/gs55/gs60/ leb23/leb25/leb27/leb29/leb31/leb32] (default is -boaq=auto) [-ehren=0/1/2] (default is -ehren=0) [-feynman=false/true] (default is -feynman=false) [-iasprops=false/true] (default is -iasprops=true) [-magprops=none/igaim/csgtb/giao] (default is -magprops=none) [-source=false/true] (default is -source=false) [-iaswrite=false/true] (default is -iaswrite=false) [-atidsprops=no/0.001/all] (default is -atidsprops=0.001) [-encomp=0/1/2/3/4] (default is -encomp=1) [-warn=false/true] (default is -warn=true) [-scp=false/true/some] (default is -scp=some) [-delmog=false/true] (default is -delmog=true) [-skipint=false/true] (default is -skipint=false) [-f2w=wfx/wfn] (default is -f2w=wfx) [-f2wonly=false/true] (default is -f2wonly=false) [-atoms=all] [-atoms=all_...] [-atoms=...] (default is -atoms=all) [-mir=auto/10.0/12.0/13.5/etc.] (default is -mir=auto) [-cpconn=moderate/complex/simple/basic] (default is -cpconn=moderate) [-intveeaa=old/new] (default is -intveeaa=new) [-atlaprhocps=false/true] (default is -atlaprhocps=false) [-wsp=false/true] (default is -wsp=true) [-nproc=1/2/3/etc.] (default is -nproc=1) [-naat=1/2/3/etc.] (default is -naat=1) [-shm_lmax=-1/0/1/2/etc.] (default is -shm_lmax=5) [-maxmem=800/1200/1800/2400/etc.] (default is -maxmem=800 for 32-bit) (default is -maxmem=2400 for 64-bit) [-verifyw=yes/no/only] (default is -verifyw=yes) [-saw=false/true] (default is -saw=false) [-autonnacps=false/true] (default is -autonnacps=true) [-help] [-console] [-newconsole] [-run] [-nogui]
Documentation
The full documentation can be found here.