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transition state search using dynamics
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Installation instructions
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The following packages are needed by tsscds:\\ bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity\\ You can install the missing ones manually, or try the script install-required-packages-distro.sh (distro=ubuntu-16.4lts or centos7), which will do the work for you.\\ Besides, to analyze the results it is very convenient to install gnuplot and molden.\\ 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: <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, use : <code>./configure --prefix=path_to_program</code> Finally, complete the installation: <code>make</code> <code>make install</code> For convenience, and once "Environment Modules" has been installed, you can add to your .bashrc file the following line to use the tsscds module: <code>module use path_to_program/modules</code> where path_to_program is the path where you installed tsscds (e.g., $HOME/tsscds-2018)