mol2orbΒΆ
Converts molden files to orb 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
|
|
basisset |
def2-tzvp |
Basis set for MOs |
|
auxbasisset |
aux-def2-tzvp |
Auxiliary basis set for RI |
Note
An xml file containing the defaults for the mol2orb calculator can be created via -p mol2orb -o FILENAME command line options `