I am doing frequency calculation using B2PLYP method in nwchem 6.6. I want to know how can I change scf convergence criteria. I am attaching my input file below.
echo
start b2plyp_formic_aqz_w0
title b2plyp_formic_aqz_w0
geometry autosym units angstroms
O -1.03685000 -0.43754000 0.00000000
O 1.16563400 0.10525700 0.00000000
C 0.00000000 0.42288900 0.00000000
H -0.65203900 -1.33003600 0.00000000
H -0.37823100 1.45097300 0.00000000
end
basis
H library 6-31G**
O library 6-31G**
c library 6-31G**
end
dft
xc HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
dftmp2
direct
grid lebedev 99 14
end
DRIVER
GMAX 0.000015
GRMS 0.00001
XMAX 0.00006
XRMS 0.00004
end
MP2
freeze atomic
end
task dft optimize
task dft freq numerical