The General panel allows you to select commonly used general calculation options. It is illustrated below:
Gaussian Calculation Setup General Options Panel
This panel contains a set of commonly used options. The following table indicates the Gaussian keywords corresponding to the checkboxes:
Option | Default | Keyword |
---|---|---|
Off | SCF=QC | |
On | Geom=ModRedundant | |
Off | NoSymm | |
Off | Counterpoise | |
On | Cartesian coordinates are written (Off=Z-matrix coordinates) | |
Off | #P | |
On | Geom=Connectivity | |
On | ResNum, ResName, PDBName (in molecule specification) | |
On | Fragment (in molecule specification) | |
Off | MaxDisk=values | |
Off | Polar | |
Off | Polar=OptRot | |
No | CPHF=RdFreq |
The Redundant Coordinate Editor. If not, the item is ignored (despite its default value). and are enabled by default, but have no effect unless the corresponding items are defined.
item is enabled only if you have created redundant coordinates with theThe
option also includes the appropriate additional input section(s) in the Gaussian input file.If
is unchecked, then a Z-matrix will be written to the input file instead of Cartesian coordinates.Note: Consult the discussion of the SCF keyword in the Gaussian User’s Reference for recommendations for unusual/problem cases (SCF=QC is not always the best next choice).
The items in the Read Data From Checkpoint File section control which items are retrieved from the checkpoint file from a previous job:
Option | Default | Keyword |
---|---|---|
No | Geom=Check : Geom=AllCheck |
: |
No | Opt=ReadFC : Opt=RCFC |
: |
Off | Guess=Read |
See here for a list of equivalent G16 Keywords for Gaussian Calc. Setup selections.