problem in running VSCF

[Dhiksha Sharma]

I am trying to perform VSCF calculation using the B2PLYP functional in NWCHEM 6.6. The results are then matched with gaussian 16 results with significant differences. Can you guide us ?

my input file is,

echo
start vscf_h2o

geometry units angstrom
 O                  0.00000000   -0.00000000   -0.11085125
 H                  0.00000000   -0.78383672    0.44340501
 H                 -0.00000000    0.78383672    0.44340501
end

basis
  O library 6-31g
  H library 6-31g
  C library 6-31g
end

MP2
   freeze atomic
end

dft
  xc HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
  dftmp2
  direct
  grid lebedev 99 14
end

task dft vscf numerical

[jeff.science]

Please attach the full outputs for both.

I only ever tested B2PLYP for ground-state energies.  Numerical derivatives should work, but I never checked them.  Maybe one of the other developers did later.  Niri may remember.

Thanks,

Jeff