orb2fchkΒΆ
Converts orb files to gaussian fchk files. 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
|
|
qmstate |
n |
QMstate in string format, e.g. n, s4 etc. |
|
diff2gs |
false |
For excited states output difference to groundstate |
bool |
Note
An xml file containing the defaults for the orb2fchk calculator can be created via -p orb2fchk -o FILENAME command line options `