20 July 2012

212. TmoleX client on Debian

Based on what Andreas Klamt has said about COSMO vs COSMO-RS I figured it might be worth taking a look at Turbomole. Turbomole is not GPLd, so whether it's a viable approach depends on whether you have a university paying for a license on your behalf. Luckily, I do, and APAC also has it on their HPC clusters.

As always, turbomole may or may not be for you -- the basis set nomenclature is definitely different from the Pople one. I'm only half-heartedly shopping around among different computational packages, but my guides may benefit someone.

The client is free and can be downloaded from here:

put TmoleXClient33_Linux64.sh in your ~/tmp
launch it by doing
sh TmoleXClient33_Linux64.sh

I don't like the idea of littering my system folders with symmlinks when you can fire up your PATH instead.
If you want to install in /opt, make sur eyou've already created /opt/COSMO and chown:ed it

Once all that's done you can do
echo 'export PATH=$PATH:/opt/COSMO/bin' >> ~/.bashrc
source ~/.bashrc

Start the binary by typing

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