Total energy of S2 dimer using local basis DFT method

# Example I: Total energy of S2 dimer using local basis DFT method.

INPUT FILE |  | COMMENTS
echo |  | The first directive “echo” is optional but highly recommended. Its purpose is to write out the contents of your input file into the output file.
scratch_dir ./scratch |  | The location scratch directory. The scratch directory contains temporary files that may be discarded after the calculation is complete.
permanent_dir ./perm |  | The location of permanent directory The permanent directory contains essential files which will be required should you wish to restart your calculation.
title "S2 local basis DFT" |  | The “title” directive is also optional. You might want to put a short sentence identifying the nature of your calculation
start s2 |  | The "start" directive signifies that this is a new calculation. The string ( "s2" in this case ) sets up a prefix for permanent files (e.g. database file ) that will be associated with this calculation. You will need those files if you want to restart your calculation.
geometry S 0.0 0.0 0.0 S 0.0 0.0 1.95 end |  | The geometry block specifies the name of the elements that comprise your system as well as their coordinates in the following format: Name1 x1 y1 z1 Name2 x2 y2 z2 …… Unless indicated otherwise, the default units are angstroms, and the system will be centered around the origin.
basis "ao basis" * library "6-31++G**" end |  | Basis block sets up local basis assignments for the elements in the system. This can be done on element-by-element basis or all at once using "star" notation. Here we are using 6-31++G** basis set
task dft energy |  | Task directive requests the actual calculation. In this case we are using local basis DFT method (keyword dft) and requesting total energy calculation ( keyword energy)