User Tools

Site Tools


howto:geometry_optimisation

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
howto:geometry_optimisation [2014/02/09 15:14]
oschuett
howto:geometry_optimisation [2018/01/25 11:52] (current)
219.142.99.14 [Introduction]
Line 17: Line 17:
 tutorial [[converging_cutoff|Converging the CUTOFF and REL_CUTOFF]]). tutorial [[converging_cutoff|Converging the CUTOFF and REL_CUTOFF]]).
  
 +DIIS (direct inversion in the iterative subspace or direct inversion of the iterative subspace), also known as Pulay mixing, is an extrapolation technique. DIIS was developed by Peter Pulay in the field of computational quantum chemistry with the intent to accelerate and stabilize the convergence of the Hartree–Fock self-consistent field method.
 ===== Input Files ===== ===== Input Files =====
 The input file for a geometry calculation is shown below: The input file for a geometry calculation is shown below:
howto/geometry_optimisation.txt · Last modified: 2018/01/25 11:52 by 219.142.99.14