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| geometry_optimization_optg [2026/03/01 09:28] – [Options for computing Hessians] werner | geometry_optimization_optg [2026/03/01 09:30] (current) – [Options for numerical gradients] werner |
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| * **''FOURPOINT''** (logical). Use 4-point formula for accurate numerical gradient. | * **''FOURPOINT''** (logical). Use 4-point formula for accurate numerical gradient. |
| * **''NUMERICAL''** (logical). Force the use of numerical gradients, even if gradients are available. | * **''NUMERICAL''** (logical). Force the use of numerical gradients, even if gradients are available. |
| * **''MPPX''** (logical). Can be used to disable mppx in the calculation of numerical gradients and hessians (see also ''MPPX_HESS'' below). | * **''MPPX''** (logical). Can be used to disable mppx in the calculation of numerical gradients and hessians (see also ''MPPX_HESS'' below). ''MPPX=1'' (default) means that each geometry displacement is computed on a different processor. |
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| In special cases the energy calculations may require several steps with different occupations and/or symmetries. In this case the ''FORCEINP'' directive must be given (see section [[geometry optimization (OPTG)#miscellaneous options:|miscellaneous options:]]). | In special cases the energy calculations may require several steps with different occupations and/or symmetries. In this case the ''FORCEINP'' directive must be given (see section [[geometry optimization (OPTG)#miscellaneous options:|miscellaneous options:]]). |