The following exchange-correlation functionals are available:
For EXX and LHF, see Chapter 19
The XCFun library (Arbitrary-Order Exchange-Correlation Functional Library) by Ulf Ekström and co-workers has been included  and some of the functionals implemented there can now be utilized. Among them are the empirically fitted MGGAs M06 and M06-2X from the Truhlar group . XCFun functionals are available for energy, gradient, vib. frequencies and TDDFT excited state energy calculations - with and without RI approximation. For details and the license of XCFun please refer to its web site https://repo.ctcc.no/projects/xcfun/wiki See the next chapter for available functionals from XCFun.
In detail, the Turbomole own functional library consists of:
Additionally, for all four modules (dscf, grad, ridft, and rdgrad) following hybrid functionals are available (a mixture of Hartree–Fock exchange with DFT exchange-correlation functionals):
|0.8S + 0.72B88 + 0.2HF + 0.19V WN(V ) + 0.81LY P||(6.3)|
|0.75(S + PBE(X)) + 0.25HF + PW + PBE(C)||(6.4)|
|0.9(S + TPSS(X)) + 0.1HF + PW + TPSS(C)||(6.5)|
The Double-Hybrid Functional B2-PLYP can be used for single point energy calculations. Note that one has to run an MP2 calculation after the DFT step to get the correct B2-PLYP energy!
B2-PLYP is a so-called double-hybrid density functional (DHDF)  that uses in addition to a non-local exchange contribution (as in conventional hybrid-GGAs) also a non-local perturbation correction for the correlation part. In the following options/restrictions in the present version of this method:
The non-local perturbation correction to the correlation contribution is given by second-order perturbation theory. The idea is rooted in the ab initio Kohn-Sham perturbation theory (KS-PT2) by Görling and Levy [76,77]. The mixing is described by two empirical parameters ax and ac in the following manner:EX(GGA) is the energy of a conventional exchange functional and EC(GGA) is the energy of a correlation functional. EX(HF) is the Hartree-Fock exchange of the occupied Kohn-Sham orbitals and EC(KS - PT2) is a Møller-Plesset like perturbation correction term based on the KS orbitals:
The method is self-consistent only with respect to the first three terms in Eq. 6.6, i.e., first a SCF using a conventional hybrid-GGA is performed first. Based on these orbitals EC(KS - PT2) is evaluated afterwards and added to the total energy.
For B2-PLYP, B88 exchange  and LYP correlation  are used with the parameters ax = 0.53 and ac = 0.27. Due to the relatively large Fock-exchange fraction, self-interaction error related problems are alleviated in B2-PLYP while unwanted side effects of this (reduced account of static correlation) are damped or eliminated by the PT2 term.
How to use B2-PLYP:
Or use the b2plypprep script to setup up the calculation.
The XCFun library is taken from: https://repo.ctcc.no/projects/xcfun/wiki
The current TURBOMOLE version uses XCFun 1.99 and enables the usage of individual mixtures of the available exchange and correlation functionals.
To trigger the usage of XCFun functionals, use the keyword xcfun in the $dft section:
In addition to the name of the functional, it is necessary to tell TURBOMOLE whether the used functional is of GGA or MGGA type. Pure LDA functionals are currently not supported.
Note that self-defined functional mixtures are currently supported by the serial version of
→ ridft only.
Available settings are:
Add the switch for either GGA or meta-GGA but not both in the same input!
List of available XCFun functionals (copied from XCFun documentation), in arbitrary order:
Some common functionals are pre-defined in XCFun and their individual parts do not have to be set manually. Those aliases can be directly used as names with a following factor of 1.0:
blyp, pbe, bp86, kt1, kt2, kt3, pbe0, b3lyp, m06, m06-2x, m06L, b3lyp-g, b3p86, b97, b97d, olyp and some more.
Note that if the functional needs a portion of HF exchange, this has to be added manually in the control file using functional xcfun set-hybrid <number>
Example for B3-LYP using VWN3 instead of VWN5:
The functionals described in this section can be used for ground state energies, gradients and frequency calculations as well as TDDFT spectra. TDDFT analytic gradients are not yet supported, please use the TURBOMOLE own functionals instead.
For details about the options of DFT-D3 please see section 6.5.
In the original TURBOMOLE implementation of the B97-D functional only energy and gradient calculations are possible due to missing higher derivatives of the functional itself. Using the XCFun version of B97-D, analytic 2nd derivatives using aoforceand TDDFT excited state energies are possible. The names in the $dft section are b97-d for the TURBOMOLE own version and b97d for the XCFun version. However, the total energies of those two flavours are slightly different due to the fact that the parameters used are either the originally published ones (TURBOMOLE) or re-computed (XCFun). For properties like geometries and frequencies the differences are negligible, but one should not mix the total energies.
The PBEh-3c functional needs, besides the functional name pbeh-3c also DFT-D3 dispersion correction including the three-body term and geometrical counterpoise correction method called gCP. For details see: Stefan Grimme, University Bonn. In order to get the full version of PBEh-3c, your control file has to include:
Note: gcp is automatically added if pbeh-3c functional is used, but the D3 part has to be switched on manually by adding $disp3 as given above.
To use HF-3c ( R. Sure, S. Grimme, J. Comput. Chem. 2013, 34, 1672–1685), an input without DFT functional (and without $dft keyword) but with DFT-D3 correction is required. Calculations with and without RI are possible to perform, but due to the very small basis set non-RI calculations are usually as efficient as those with RI. Note that it is important to use the ’Minix’ basis set and to select hf-3c as functional name for DFT-D3:
The gCP correction (H. Kruse, S. Grimme, J. Chem. Phys. 2012, 136, 154101) will by default be added to the DFT-D3 correction term if pbeh-3c or hf-3c is selected.