Warning
ωB97X-3c is now natively available in ORCA-6.0.0 (see here for details and download ORCA here).
This program is therefore considered obsolete and should not be used anymore for standard purposes.
Tip
Interested in making the basis set available also for other codes and you need it in other formats? Look into this repository for a fairly simple Python script that can parse the files for basis set and ECPs (see the different modes with python main.py -h).
This is a Fortran script for setting up a ωB97X-3c calculation with ORCA>=5.0.3. When using the script or the original implementation, please cite the original publication:
M. Müller; A. Hansen; S. Grimme; J. Chem. Phys. 158, 014103 (2023)
@article{muller_b97x-3c_2023,
title = {ω{B97X}-3c: {A} composite range-separated hybrid {DFT} method with a molecule-optimized polarized valence double- zeta basis set},
volume = {158},
issn = {10897690},
url = {https://aip.scitation.org/doi/abs/10.1063/5.0133026},
doi = {10.1063/5.0133026},
abstract = {A new composite density functional theory (DFT) method is presented. It is based on ωB97X-V as one of the best-performing density functionals for the GMTKN55 thermochemistry database and completes the family of "3c"methods toward range-separated hybrid DFT. This method is consistently available for all elements up to Rn (Z = 1-86). Its further key ingredients are a polarized valence double-ζ (vDZP) Gaussian basis set, which was fully optimized in molecular DFT calculations, in combination with large-core effective core potentials and a specially adapted D4 dispersion correction. Unlike most existing double-ζ atomic orbital sets, vDZP shows only small basis set superposition errors (BSSEs) and can compete with standard sets of triple-ζ quality. Small residual BSSE effects are efficiently absorbed by the D4 damping scheme, which overall eliminates the need for an explicit treatment or empirical corrections for BSSE. Thorough tests on a variety of thermochemistry benchmark sets show that the new composite method, dubbed ωB97X-3c, is on par with or even outperforms standard hybrid DFT methods in a quadruple-zeta basis set at a small fraction of the computational cost. Particular strengths of this method are the description of non-covalent interactions and barrier heights, for which it is among the best-performing density functionals overall.},
number = {1},
urldate = {2023-03-19},
journal = {Journal of Chemical Physics},
author = {Müller, Marcel and Hansen, Andreas and Grimme, Stefan},
month = jan,
year = {2023},
pmid = {36610980},
note = {Publisher: AIP Publishing LLCAIP Publishing},
pages = {014103},
}
The use of the release binary [o4wb3c] is recommended. The binary has to be added to a location belonging to your $PATH variable.
You can use the Fortran Package Manager (https://github.com/fortran-lang/fpm) in version 0.9.0 or higher to build the project. To install the project in your prefered path, just use
fpm install -profile release -prefix [path]
More information about FPM can be found in the respective documentation.
To set up an input file for ωB97X-3c, you have to execute the binary in a directory with a molecular structure file (can be either .xyz, coord, or common formats (see mctc-lib (https://github.com/grimme-lab/mctc-lib) for possible formats).
You need the files:
.basis_vDZPand.ecp_vDZP(can be downloaded here and here here) in your$HOME(ATTENTION: the file names of the basis set and ECP files do not yet contain the.) or you specify an individual location of the files (see example below or press--help).
Example use cases:
o4wb3c --struc coord.benzene
o4wb3c --struc ch3.xyz --basisfile /home/$USER/basissets/basis_vDZP_TM.txt --chrg -1
If no --struc file is explicitly given, o4wb3c assumes a coord file.
See the "-help" flag for further input possibilities.
If you should observe instabilities with the PModel guess in ORCA, try to use o4wb3c together with the --suggestedguess flag or provide an individual guess option with --guess.