howto:geometry_optimisation
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| howto:geometry_optimisation [2014/02/09 15:14] – oschuett | howto:geometry_optimisation [2018/01/25 11:52] – [Introduction] 219.142.99.14 | ||
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| 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: 2024/01/15 09:23 by oschuett