Hi,
I am currently using the ALMO-FODFT approach to calculate electronic coupling, and I was wondering whether this method is compatible with double-hybrid density functionals in Q-Chem. Specifically, can ALMO-FODFT calculations be performed using a double-hybrid functional, or is the method currently limited to HF, conventional hybrid, or range-separated hybrid DFT functionals?If double-hybrid functionals are not supported, is there a theoretical or implementation-related reason for this limitation? I am sharing my inp file.
$molecule
-1 2
--
-1 2
H 2.68969000 -0.43032000 -3.95257000
C 2.25502000 -1.10849000 -5.23731000
C 2.86195000 -2.28024000 -5.70775000
C 2.51184000 -2.89033000 -6.90114000
C 1.49063000 -2.36123000 -7.75622000
C 0.86845000 -1.16919000 -7.25701000
C 1.24358000 -0.58669000 -6.06126000
C 1.13026000 -2.96401000 -9.00439000
C 1.76750000 -4.15607000 -9.50475000
C 1.42540000 -4.72201000 -10.71549000
C 0.42558000 -4.16837000 -11.53855000
C -0.21976000 -3.00559000 -11.07355000
C 0.10843000 -2.42497000 -9.86600000
H 3.65193000 -2.72339000 -5.10508000
H 3.04420000 -3.79173000 -7.18458000
H 0.07370000 -0.69482000 -7.82243000
H 0.73970000 0.32005000 -5.73762000
H 2.55023000 -4.63476000 -8.92657000
H 1.94854000 -5.61901000 -11.03937000
H 0.16158000 -4.61930000 -12.48840000
H -1.00083000 -2.54787000 -11.67644000
H -0.43271000 -1.53311000 -9.56877000
--
0 1
C 3.98512000 3.92483000 -3.83796000
C 4.60107000 2.88168000 -3.18866000
C 5.93417000 3.06007000 -2.73544000
C 6.60441000 4.23815000 -2.93237000
C 5.98146000 5.32208000 -3.60085000
C 4.64782000 5.15772000 -4.06218000
C 4.01666000 6.23849000 -4.73496000
C 4.67893000 7.42024000 -4.93582000
C 6.00761000 7.58332000 -4.47400000
C 6.64256000 6.55893000 -3.82361000
H 2.96408000 3.82194000 -4.19445000
H 6.42676000 2.23911000 -2.22332000
H 7.62405000 4.35505000 -2.57844000
H 2.99819000 6.11065000 -5.08823000
H 4.18740000 8.23897000 -5.44981000
H 6.52005000 8.52499000 -4.63743000
H 7.66155000 6.67853000 -3.46864000
H 3.88564000 1.57227000 -2.93262000
$end
$rem
METHOD = wB97M(2)
BASIS = 6-311+G**
GUI = 2
UNRESTRICTED = TRUE
THRESH = 14
SCF_CONVERGENCE = 8
FRAG_DIABAT_METHOD = fodft
FRAG_DIABAT_DOHT = False
FODFT_METHOD = 1
SCFMI_MODE = 1
INTEGRAL_SYMMETRY = FALSE
POINT_GROUP_SYMMETRY = FALSE
S2THRESH = 14
SOLVENT_METHOD = PCM
SCF_PRINT_FRGM = TRUE
MEM_TOTAL = 248000
MEM_STATIC = 4000
$end
$pcm
THEORY CPCM
HEAVYPOINTS 590
METHOD SWIG
RADII BONDI
SOLVER INVERSION
$end
$solvent
DIELECTRIC 7.5
OPTICALDIELECTRIC 1.97
$end
Thank you!