Author Topic: [HowTo] Generate NTOs from TDDFT  (Read 488 times)


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[HowTo] Generate NTOs from TDDFT
« on: March 17, 2020, 11:08:54 am »
Since it took me a bit of time to figure out the relevant steps, I wanted to share a step-by-step description on how to calculate NTOs (natural transition orbitals) from TDDFT calculations for anyone who might struggle.

0) You need a successfully completed escf run.

1) In the command line open the folder containing the calculation and start the program 'proper'.

2) Type 'mos' to enter the orbital generation menu, then type 'dftnto'. This generates the files 'nto_occ' and 'nto_vir'. Close the sub menu using 'end'.

3) Type 'grid' to enter the visualisation menu. Then type 'nto 1-5' to obtain the first five orbital pairs (occ + vir). This generates the orbital files in the .plt format.
Typing 'nto' without the index number will give you an error message.

4) The files can be visualised directly within TmoleX by opening the job and clicking 'Orbital/Density Plot'.

Alternative way, just for reference:

3b) You can also quit 'proper' using 'q'.

4b) Edit the control file and add the following lines:
$pointval nto 1-5
$ntos_occ file=nto_occ
$ntos_vir file=nto_vir

5b) Run 'ridft -proper' from within the same folder. This again generates the orbital files in the .plt format.
« Last Edit: March 17, 2020, 11:27:51 am by finrod »