asking for scf convergence threshold values

50 views
Skip to first unread message

Hrishit Mitra

unread,
Sep 7, 2020, 11:33:18 AM9/7/20
to NWChem Forum
Dear sir/madam
   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
                                                                                  

Edoardo Aprà

unread,
Sep 7, 2020, 6:00:42 PM9/7/20
to NWChem Forum

Here is  a modified input file with tighter DFT and MP2 tolerances

formic_freq.nw
Reply all
Reply to author
Forward
0 new messages