gencubeΒΆ
Tool to generate cube files from .orb file The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.
Property Name |
Default Value |
Description |
Valid Input |
|---|---|---|---|
job_name |
system |
Input file name without extension, also used for intermediate
files
|
|
input |
OPTIONAL |
orbfile to read from, otherwise use job_name |
|
output |
OPTIONAL |
Cubefile for visualisation |
|
padding |
6.5 |
How far the grid should start from the molecule |
float+ |
xsteps |
25 |
Gridpoints in x-direction |
int+ |
ysteps |
25 |
Gridpoints in y-direction |
int+ |
zsteps |
25 |
Gridpoints in z-direction |
int+ |
state |
N |
State to generate cube file for |
|
diff2gs |
false |
For excited states output difference to groundstate |
bool |
mode |
new |
new: generate new cube file, substract: substract to cube
files specified below
|
new
substract
|
infile1 |
OPTIONAL |
In mode substract mode cube file to substract from |
|
infile2 |
OPTIONAL |
In mode substract mode cube file to substract |
Note
An xml file containing the defaults for the gencube calculator can be created via -p gencube -o FILENAME command line options `