The xcfunc Section of the Jaguar Input File
- Overview
- Examples
In the xcfunc section of the Jaguar input file, you can define custom density functionals by specifying the components of the exchange and correlation functionals separately.The settings in the xcfunc section are of the type keyword=value, where the keyword defines the functional component, and the value defines the contribution of this component to the functional.
To define the components of the density functional, follow these steps:
- Set
dftname=user-definedin the gen section of the Jaguar input file. - Add keywords for the exchange part of the density functional. These keywords start with “
x_” and are listed in Table 1. - Add keywords for the correlation part of the density functional. These keywords start with “c_” and are listed in Table 2.
For example, the following custom density functional definition is equivalent to the setting dftname=m06-2x in the gen section:
&gen dftname=user-defined & &xcfunc x_hf=0.54 x_m06-2x=1.0 c_m06-2x=1.0
&
See The dftname Keyword in the Jaguar Input File for a list of predefined density functionals.
Exchange Functional Components
| Keyword | Corresponding Functional (or Exact Exchange) |
|---|---|
| x_hf | exact exchange (Hartree-Fock) |
| x_slater | Slater local exchange functional |
| x_alpha | Xa local exchange functional |
| x_b88 | Becke 1988 nonlocal gradient correction to exchange |
| x_vs98 | Voorhuis-Scuseria 1998 meta-GGA exchange |
| x_b98 | Becke 1998 local and nonlocal exchange functional |
| x_pw91 | Perdew-Wang GGA‑II, 1991 nonlocal exchange functional |
| x_pw91g | Perdew-Wang GGA, 1991 nonlocal exchange functional |
| x_sb98 | Schmider and Becke reparametrization of B98, local and nonlocal exchange |
| x_hcth407 | Hamprecht-Cohen-Tozer-Handy local and nonlocal exchange functional |
| x_b97-1 | Becke 1997 local and nonlocal exchange functional |
| x_pbe | PBE local and nonlocal exchange functional |
| x_mpbw91 | PW91 exchange modified by Adamo and Barone (mPW) |
| x_mpw05a | mPW as modified by Zhao and Truhlar for PWB6K |
| x_mpw05b | mPW as modified by Zhao and Truhlar for PW6B95 |
| x_m05 | local and nonlocal exchange of the M05 functional |
| x_m05-2x | local and nonlocal exchange of the M05-2X functional |
| x_m06-l |
local and nonlocal exchange of the M06-L functional |
| x_m06-hf | local and nonlocal exchange of the M06-HF functional |
| x_m06 | local and nonlocal exchange of the M06 functional |
| x_m06-2x | local and nonlocal exchange of the M06-2X functional |
| x_optx | OPTX nonlocal exchange of Handy and Cohen |
| x_b97-d | local and nonlocal exchange of the B97-D functional |
| x_m08-hx | exchange part of the M08-HX functional |
| x_m08-so | exchange part of the M08-SO functional |
| x_gam | exchange part of the GAM functional |
| x_n12 | exchange part of the N12 functional |
| x_mn12-l | exchange part of the MN12-L functional |
| x_mn15-l | exchange part of the MN15-L functional |
| x_mn15 | exchange part of the MN15 functional |
| x_tpss | exchange part of the TPSS functional |
| x_revtpss | exchange part of the revised TPSS functional |
| x_scan | exchange part of the SCAN functional |
| x_pkzb | exchange part of the PKZB functional |
| x_sogga | exchange part of the SOGGA functional |
| x_sogga11 | exchange part of the SOGGA11 functional |
| x_sogga11-x | exchange part of the SOGGA11-X functional |
| x_g96 | Gill 96 exchange functional |
| x_kt | exchange functional specialized for the calculation of shielding constants |
| x_mgga-ms0 | exchange part of the MGGA-MS0 functional by Sun, Bing, and Ruzsiksky |
| x_mgga-ms1 | exchange part of the MGGA-MS1 functional by Sun, Bing, and Ruzsiksky |
| x_mgga-ms2 | exchange part of the MGGA-MS2 functional by Sun, Bing, and Ruzsiksky |
| x_rpbe | modified PBE exchange by Hammer, Hansen, and Norskov |
| x_revpbe | modified PBE exchange by Zhang and Yang |
| x_mn12-sx | exchange part of the MN12-SX functional |
| x_pbeh-3c | exchange part for the semi-empirical PBEh-3c method |
| x_ub88 | modified B88 exchange functional |
| x_bnl | exchange part of the BNL functional |
| x_m11 | exchange part of the M11 functional |
| x_m11-l | exchange part of the M11-L functional |
| x_wb97 | exchange part of the range-separated ωB97 functional |
| x_wb97x | exchange part of the range-separated ωB97-X functional |
| x_wpbe | exchange part of the range-separated ωPBE functional |
| x_wb97x-d | exchange part of the range-separated ωB97X-D functional |
Correlation Functional Components
| Keyword | Corresponding Functional (or Exact Exchange) |
|---|---|
| c_vwn | VWN local correlation functional |
| c_vwn5 | VWN5 local correlation functional |
| c_pz81 | Perdew-Zunger 1981 local correlation functional |
| c_pw91_I | Perdew-Wang GGA‑II 1991 local correlation functional |
| c_p86 | Perdew 1986 nonlocal gradient correction |
| c_lyp | Lee-Yang-Parr local and nonlocal correlation functional |
| c_hcth407 | HCTH407 local and nonlocal correlation functional |
| c_pw91_nl | Perdew-Wang GGA‑II 1991 nonlocal correlation functional |
| c_vs98 | VS98 correlation |
| c_b98 | Becke 1998 (B98) local and nonlocal correlation functional |
| c_sb98 | Schmider and Becke 1998 (SB98) local and nonlocal correlation functional |
| c_b97-1 | correlation part of the B97-1 functional |
| c_pbe | correlation part of the PBE functional |
| c_mb95a | correlation part of the B95 functional |
| c_mb95b | modified B95 correlation functional by Zhao and Truhlar for PWB6K |
| c_mb95c | modified B95 correlation functional by Zhao and Truhlar for PW6B95 |
| c_m05 | correlation part of the M05 functional |
| c_m05-2x | correlation part of the M05-2X functional |
| c_m06-l | correlation part of the M06-L functional |
| c_m06-hf | correlation part of the M06-HF functional |
| c_m06 | correlation part of the M06 functional |
| c_m06-2x | correlation part of the M06-2X functional |
| c_b97-d | correlation part of the B97-D functional |
| c_m08-hx | correlation part of the M08-HX functional |
| c_m08-so | correlation part of the M08-SO functional |
| c_m11 | correlation part of the M11 functional |
| c_m11-l | correlation part of the M11-L functional |
| c_wb97 | correlation part of the range-separated ωB97 functional |
| c_wb97x | correlation part of the ωB97-X functional |
| c_gam | corelation part of the GAM functional |
| c_n12 | correlation part of the N12 functional |
| c_mn12-l | correlation part of the MN12-L functional |
| c_mn15-l | correlation part of the MN15-L functional |
| c_mn15 | correlation part of the MN15 functional |
| c_tpss | correlation part of the TPSS functional |
| c_revtpss | correlation part of the revised TPSS functional |
| c_scan | correlation part of the SCAN functional |
| c_pkzb | correlation part of the PKZB functional |
| c_sogga11 | correlation part of the SOGGA11 functional |
| c_sogga11-x | correlation part of the SOGGA11-X functional |
| c_bop | correlation part of the BOP functional |
| c_wb97x-d | correlation part of the ωB97X-D functional |
| c_mn12-sx | correlation part of the MN12-SX functional |
| c_pbeh-3c | correlation part of the semiempirical PBEh-3c method |
Example: PBE0/6-31G** single point energy for water. The DFT functional is defined in the &xcfunc section