Once you can sincerely say, "I don't know," then it becomes possible to get at the truth.
(Robert A. Heinlein)
How to run the B2GP-PLYP functional
Gaussian 03:
$rungauss
%nproc=4
%mem=1gb
#P blyp/aug-cc-pvtz IOp(3/76=0360006500,3/78=0640006400) extraoverlay scf=tight int(grid=ultrafine)
8/10=4/1;9/16=0/6;
add MP2 correlation energy multiplied by 0.36 to "SCF" energy; optionally add D2 as well
0 1
C 0.0 0.0 0.0
O 0.0 0.0 1.1314
Gaussian 09:
$rungauss
%nproc=4
%mem=1gb
#p b2plyp/aug-cc-pvtz iop(3/125=0360003600,3/78=0640006400,3/76=0350006500,5/33=1,3/124=-040)
# int(grid=ultrafine)
D2 within G09 itself requires easy patch to code
0 1
C 0.0 0.0 0.0
O 0.0 0.0 1.1314
Gaussian 09 rev. D01 (input should also work in older releases of G09):
Thanks for the correction, dgrimwood!
$rungauss
%nproc=4
%mem=1gb
#p b2plyp/aug-cc-pvtz iop(3/125=0360003600,3/78=0640006400,3/76=0350006500,3/77=1000010000,5/33=1)
# int(grid=ultrafine) empiricaldispersion=gd2
D2 within G09 itself can be done by "setenv GAUSS_DFTD3_S6 0400000" prior to run
0 1
C 0.0 0.0 0.0
O 0.0 0.0 1.1314
Gaussian 16:
Thanks for the correction, dgrimwood!
$rungauss
%nproc=4
%mem=1gb
#p b2plyp/aug-cc-pvtz iop(3/125=0360003600,3/78=0640006400,3/76=0350006500,3/77=1000010000,5/33=1)
# int(grid=ultrafine) empiricaldispersion=gd2 iop(3/174=400000)
Using the new G16 mechanism to specify nonstandard dispersion parameters
0 1
C 0.0 0.0 0.0
O 0.0 0.0 1.1314
Q-CHEM, older versions:
WARNING: NOT TESTED YET, USING WORKING DSD-PBEP86 EXAMPLE FOR WATER AS TEMPLATE
$comment
B2GP-PLYP
$end
$molecule
0 1
C 0.0 0.0 0.0
O 0.0 0.0 1.1314
$end
$rem
BASIS = aug-cc-pVTZ
CORRELATION = MP2
DFT_D = EMPIRICAL_GRIMME
DH = 1
DH_OS = 360000
DH_SS = 360000
EXCHANGE = general
GUI = 0
JOB_TYPE = SP
XC_GRID = 000099000590
$end
$empirical_dispersion
S6 0.40
$end
$xc_functional
X HF 0.65
X B 0.35
C LYP 0.64
$end
Q-CHEM 5.1 and later:
You can just use the keyword B2GP-PLYP
MOLPRO:
gthresh,energy=1d-10
geomtyp=xyz
geom={
2
carbon monoxide
c 0.0 0.0 0.0
o 0.0 0.0 r
}
r=1.1314 ang
basis,3-21g
hf dispcorr3,version=2,s6=0.40
ed3bjdispersion=edisp
percenthf=65.00
percentDFTc=64.0 percent
PTab=36.0 percent
PTss=36.0 dispersion
S6=0.00
basis,avtz
{rks,b88x,lyp exchange,percenthf*0.01 dftfactor,1.00-percenthf*0.01,percentDFTc*0.01 } ekohnsham=energy
mp2 eab=(EMP2_SING+EMP2_TRIP/3d0)*percentPTab*0.01 ess=2d0*EMP2_TRIP/3d0*percentPTss*0.01
ecorrmp2val=eab+ess
edsdpbep86val=ekohnsham+ecorrmp2val
edispersion=ed3bjdispersion
efinalenergy=edsdpbep86val+edisp
---
ORCA:
you can just use the keyword b2gp-plyp
DALTON (recent version):
you can just use the keyword B2GPLYP (note only one p)
NWCHEM:
Something like this should work (template taken from NWChem manual)
dft
xc HFexch 0.65 becke88 0.35 lyp 0.64 mp2 0.36
dftmp2 semidirect
direct
convergence energy 1e-8
iterations 100
end
Here is an input example thanks to Mark Iron:
start
echo
permanent_dir /home/coiron/test/nwchemtest
memory 100 mw
geometry autosym
O 0.000000 0.000000 0.111993
H 0.000000 0.800385 -0.447973
H 0.000000 -0.800385 -0.447973
end
basis spherical
H library "cc-pVDZ"
C library "cc-pVDZ"
O library "cc-pVDZ"
end
basis "ri-mp2 basis"
* library "cc-pvdz-ri"
end
DFT
XC HFexch 0.65 becke88 0.35 lyp 0.64 mp2 0.36
dftmp2 direct
disp s6 0.40d0
end
MP2
freeze atomic
end
task dft hessian
task dft optimize
task dft freq
Turbomole
With a certain amount of handwork. The documentation for B2PLYP may be a good starting point.
GAMESS-US:
see page 2-69 of the manual
* * * B2x-PLYP double hybrid functionals * * *
B2xPLYP Double Hybrid functionals have the general formula:
Exc = (1-cHF) * ExGGA + cHF * ExHF
+ (1-cMP2) * EcGGA + cMP2 * E(2)
The next keywords allow the choice of cHF and cMP2. Both
values must be between 0 and 1 (0-100%).
CHF = amount of HF exchange. (default=0.53)Input Description $DFT 2-69
CMP2 = amount of MP2. (default=0.27)
Some other common double hybrid functionals are available
simply by chosing DFTTYP=B2PLYP, and changing the CHF and
CMP2 parameters. Popular parametrizations are:
CHF CMP2
------------------------------------------
B2-PLYP (default) | 0.53 | 0.27 |
------------------------------------------
B2K-PLYP | 0.72 | 0.42 |
------------------------------------------
B2T-PLYP | 0.60 | 0.31 |
------------------------------------------
B2GP-PLYP | 0.65 | 0.36 |
------------------------------------------