This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
benzen_structure_optimization [2009/11/24 15:13] jelen |
benzen_structure_optimization [2018/03/08 15:44] (current) |
||
---|---|---|---|
Line 1: | Line 1: | ||
- | Here we describe how to perform structure optimization of a simple molecule using new version of Fireball. | + | Here we describe how to perform structure optimization of a simple molecule using the new version of the Fireball code. |
- | These are minimal steps required to optimize atomic structure using quenching optimization method: | + | There are minimal steps required to optimize atomic structure using quenching optimization method: |
Line 62: | Line 62: | ||
ln -s $CURRENT_DIR_Fdata Fdata | ln -s $CURRENT_DIR_Fdata Fdata | ||
+ | or we add the path in fireball.in file: | ||
+ | |||
+ | |||
+ | &OPTION | ||
+ | basisfile = initial.bas | ||
+ | nstepf = 5000 | ||
+ | iquench = -1 | ||
+ | icluster = 1 | ||
+ | iqout = 3 | ||
+ | dt = 0.5 | ||
+ | fdataLocation = '$CURRENT_DIR_Fdata' | ||
+ | &END | ||
+ | &OUTPUT | ||
+ | iwrtxyz = 1 | ||
+ | &END | ||
===== run optimization process ===== | ===== run optimization process ===== |