diabatizationΒΆ
Perform 2 state diabatization on adiabatic BSE states 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
|
|
orb_file |
system.orb |
Input orb file with adiabatic states |
|
orb_file2 |
OPTIONAL |
Input orb file with second adiabatic state for QMMM |
|
method |
er |
Method for diabatization |
[er
gmh
fcd]
|
state_idx_1 |
State index 1 |
int+ |
|
state_idx_2 |
State index 2 |
int+ |
|
qmtype |
singlet |
Spin type of the BSE excitation |
singlet triplet |
use_RI |
true |
Use RI for electron repulsion integrals |
bool |
fragments.fragment.indices |
REQUIRED |
indices of atoms in this fragment, e.g. 1 3 13:17 |
|
E1 |
1.0 |
Adiabatic energy of stare 1 in case of QMMM |
|
E2 |
1.0 |
Adiabatic energy of stare 3 in case of QMMM |
Note
An xml file containing the defaults for the diabatization calculator can be created via -p diabatization -o FILENAME command line options `