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transition state search using dynamics
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Installation instructions
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Untar and unzip the file tsscds-SOURCE-2018.tar.gz:\\ <code>tar xvfz tsscds-SOURCE-2018.tar.gz</code>\\ Before installing tsscds, be aware that the following packages are needed:\\ **bc**, **environment-modules**, **gawk**, **gcc**, **gfortran**, **parallel**, **python-numpy**, **python-scipy**, **sqlite3**, **zenity**\\ You can install the missing ones manually, or you can use the scripts located in tsscds-SOURCE-2018 and called **install-required-packages-distro.sh** (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:\\ a) **install-gnu-parallel-from-source.sh**. This script installs parallel latest version from source thanks to Ole Tange (the parallel author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.\\ b) **install-gnu-parallel-from-epel.sh**. Enables the EPEL repository and installs parallel from it.\\ 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.\\ These packages might also be useful to analyze the results:\\ gnuplot, molden, sqlitebrowser\\ Once the above packages are installed, go to the tsscds-SOURCE-2018 folder (if you are not already there) to configure and install the package:\\ <code>cd tsscds-SOURCE-2018</code>\\ <code>./configure</code>\\ This will install tsscds2018 in $HOME/tsscds-2018 by default. If you want to install it in a different directory, type:\\ <code>./configure --prefix=path_to_program</code>\\ Finally, complete the installation:\\ <code>make</code>\\ <code>make install</code>\\ <code>make clean</code>\\ The last command (make clean) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.\\ 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).