dft grid size in different versions of gaussian

FriendsofECCE / ECCE

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

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dft grid size in different versions of gaussian #32

Closed ohlincha closed 7 years ago

ohlincha commented 7 years ago

G09 uses fine by default, whereas G16 uses ultrafine.

The dialogue in ECCE defaults to fine -- but this just means that if the default, fine, is selected the grid size will not be explicitly defined in the input. The dialogue for G16 should be set to ultrafine to default.

ohlincha commented 7 years ago

This is why we love the simplicity and readability of python vs e.g. perl:

ged16theory.py

364 
365             gridOptChoice = ["Super Fine",
366                              "Ultra Fine",
367                              "Fine",
368                              "Coarse"]
369             self.gridOpt = EcceComboBox(self,
370                                         choices = gridOptChoice,
371                                         name = "ES.Theory.DFT.GridDensity",
- 372                                         default = 2,
+372                                         default = 1,
373                                         label = "Grid Quality:")