6.4.1.4.5. 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 `