Installation instructions

Some Linux packages are needed by tsscds. The list is shown below together with the mechanism to download and install them in Ubuntu:

sudo apt-get update
sudo apt-get install bc
sudo apt-get install environment-modules
sudo apt-get install gawk
sudo apt-get install gfortran
sudo apt-get install parallel
sudo apt-get install python-numpy
sudo apt-get install python scipy
sudo apt-get install sqlite3
sudo apt-get install 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)