Quote:Jhammond Jul 5th 12:49 pmPlease post your input file and I'll try to figure it out. This may be a pathological case though.
Do you think that 5e-6 is to sloppy of convergence for this problem btw?
Thank you for your reply, please see below for my input deck,
start name
charge 1
memory stack 3600 mb heap 600 mb global 7800 mb
geometry noautosym
O 0.60987066 3.21010816 0.00000498
C -0.06992897 2.29911529 0.00000003
O -0.83251927 1.35696645 -0.00000100
H -0.43462609 0.30974447 0.00001390
Br 0.08216442 -1.44068130 -0.00000054
end
BASIS
...
end
ECP
...
end
SCF
DOUBLET
END
tce
FREEZE atomic
thresh 4e-6
maxiter 1000
diis 3
scf
ccsd(t)
end
task tce optimize
I did not include basis set and ecp in my input because it is very long. The basis I used is cc-pvtz for O, C and H and pp-cc-pvtz for Br.
I don't think 5e-6 is bad for this case (i have set it to be 4-e6 to match some other cases) but I am just wondering if there is some ways to make the converge a bit more efficient or changing the convergence criteria is the only way.
Thank you very much for your kind help
SR
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