fabiods / tddft-ris

A plugin for Turbomole input file to invoke the TDDFT-ris method

escfrisprep: a plugin for the TDDFT-ris and TDDFT-ris+p method in TURBOMOLE

This automative shell script invokes the TDDFT-ris method for Turbomole developmental version. Hopefully the release right after TURBOMOLE 7.7.

The script in-place revises control file and generate a new auxbasis file, after creating a backup for them.

Note: a python implementation for TDDFT-ris (based on PySCF) is also available, see https://github.com/John-zzh/pyscf-ris

Prequest

• Preload the Turbmole package (such as module load turbomole) to enable Turbmole tools sdg adg kdg, which will be used by the this shell script. Otherwise this script will not work.

Usage

In a finished ridft job directory where the control file exists, to invoke TDDFT-ris method:

$sh escfrisprep.sh

To invoke TDDFT-ris+p method:

$sh escfrisprep.sh -b s+p

To invoke TDDFT-ris method with a pure functional:

$sh escfrisprep.sh -m as

To invoke TDDFT-ris+p method on transition metal complex, i.e. ferrocene, with full fitting basis on Fe element and S element:

$sh escfrisprep.sh -x Fe -x S

To restore your previous standard settings:

$sh escfrisprep.sh -r

Keywords

• -b s: one s type fitting function for each atom; s+p: one s type fitting function for each atom, and an extra p type fitting function for each non-H atom; N: do not create the minimal auxbasis. Default: s
• -x The element that you dont want to use the full RIJK fitting basis. Use -x multiple times if you want to exclude more than one element. Default: (no exclusion)
• -m as: use pure density functional; ris: use hybrid or RSH functional. This option only matters when using pure density functional and exclude some elements. Because those elements will use default RIJ fitting basis rather than RIJK. Default: ris
• -t Asign the $\theta$ value in exponent $\alpha_A = \theta/R_A^2$ for atom $A$. Default: 0.2
• -c Y: modify the control file; N: do not revise the control file. Default: Y
• -g Y: revise the gridsize; N: do nothing. This option is for the dvelopmental version of Turomole that has not fully kill the grid in TDDFT-ris codes. Default: N
• -r Restore the original setting from backup (mainly control file and auxbasis file).
• -h Help page

Reference

1. Zhou, Z., Della Sala, F. and Parker, S.M., 2023. Minimal auxiliary basis set approach for the electronic excitation spectra of organic molecules. The Journal of Physical Chemistry Letters, 14, 7, 1968-1976.
2. Giannone, G. and Della Sala, F., 2020. Minimal auxiliary basis set for time-dependent density functional theory and comparison with tight-binding approximations: Application to silver nanoparticles. The Journal of Chemical Physics, 153(8), p.084110.