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   |
     ------------------------------------------

© 2016-7 by Gershom Martin, adapted from
Scientist Personal theme.
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