Installation instructions
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The following packages are needed in your Linux distro:
bc
environment-modules
gawk
gfortran
parallel
numpy and scipy
sqlite3
zenity
These packages might also be useful to analyze the results:
gnuplot
molden
sqlitebrowser
Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:
g09<inputfile>outputfile
Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and install the package:
cd tsscds-SOURCE-2018
./configure
This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, use :
./configure --prefix=path_to_program
Finally, complete the installation:
make
make install
For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module:
module use path_to_program/modules
where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018)