SRC1-R1: TDDFT short-range corrected functional [Eq. (1) in Ref. 93, 1st row atoms]
SRC1-R2: TDDFT short-range corrected functional [Eq. (1) in Ref. 93, 2nd row atoms]
SRC2-R1: TDDFT short-range corrected functional [Eq. (2) in Ref. 93, 1st row atoms]
SRC2-R2: TDDFT short-range corrected functional [Eq. (2) in Ref. 93, 2nd row atoms]
BR89: Becke-Roussel meta-GGA exchange functional modeled after the hydrogen atom^{63}
B94: meta-GGA correlation functional by Becke that uses the BR89 exchange functional to compute the Coulomb potential^{69}
B94hyb: modified version of the B94 correlation functional for use with the BR89B94hyb exchange-correlation functional^{69}
BR89B94h: 15.4% HF exchange + 84.6% BR89 meta-GGA exchange + BR89hyb meta-GGA correlation^{69}
BRSC: Exchange component of the original B05 exchange-correlation functional^{61}
MB05: Exchange component of the modified B05 (BM05) exchange-correlation functional^{751}
B05: A full exact-exchange Kohn-Sham scheme of Becke that uses the exact-exchange energy density (RI) and accounts for static correlation^{61, 754, 753}
BM05 (XC): Modified B05 hyper-GGA scheme that uses MB05 instead of BRSC as the exchange functional^{751}
PSTS: Hyper-GGA (100% HF exchange) exchange-correlation functional of Perdew, Staroverov, Tao, and Scuseria^{708}
MCY2: Mori-Sánchez-Cohen-Yang adiabatic connection-based hyper-GGA exchange-correlation functional^{644, 181, 576}
This example illustrate the use of the RI-B05 and RI-PSTS functionals. These are presently available only for single-point calculations, and convergence is greatly facilitated by obtaining converged SCF orbitals from, e.g., an LDA or HF calculation first. (LDA is used in the example below but HF can be substituted.) Use of the RI approximation (Section 6.6) requires specification of an auxiliary basis set.
$comment H2, example of SP RI-B05. First do a well-converged LSD, G3LARGE is the basis of choice for good accuracy. The input lines PURECART 2222 SCF_GUESS CORE are obligatory for the time being here. $end $molecule 0 1 H 0. 0. 0.0 H 0. 0. 0.7414 $end $rem SCF_GUESS core METHOD lda BASIS g3large PURECART 2222 THRESH 14 INCDFT false SYM_IGNORE true SYMMETRY false SCF_CONVERGENCE 9 $end @@@ $comment For the time being the following input lines are obligatory: PURECART 2222 AUX_BASIS riB05-cc-pvtz DFT_CUTOFFS 0 MAX_SCF_CYCLES 0 $end $molecule read $end $rem SCF_GUESS read EXCHANGE b05 ! or set to psts for ri-psts PURECART 2222 BASIS g3large AUX_BASIS rib05-cc-pvtz ! the aux basis for both RI-B05 and RI-PSTS THRESH 4 PRINT_INPUT true INCDFT false SYM_IGNORE true SYMMETRY false MAX_SCF_CYCLES 0 DFT_CUTOFFS 0 $end