Installation instructions
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The following packages might be missing in your Linux distribution and are needed by tsscds. The lines below show the mechanism to download and install such packages 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
Besides, to analyze the results it is very convenient to install:
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)