Dear All,
One question has been raised when doing the "TCE Frequencies" calculation:
" ------------------------------------------------------------------------
stpr_gen_hess_at: reference point energy failed 7
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation"
=
Input file:
START H2
MEMORY stack 1900 mb heap 200 mb global 3800 mb
GEOMETRY
symmetry group d2h
H 0.0 0.0 -0.39
H 0.0 0.0 0.39
END
BASIS
* library 6-31G*
END
SCF
SINGLET
RHF
thresh 1e-15
tol2e 1e-15
END
TCE
CCSD
FREEZE CORE ATOMIC
NROOTS 2
symmetry
targetsym b1u
target 1
thresh 1.0d-8
END
set tce:thresheom 1.0d-6
set tce:threshl 1.0d-5
set gradient:usegroups T
set subgroups_number 2
task tce optimize numerical
task tce frequencies numerical
=
I am trying to figure out what is the requirement of the " convergence criteria".
Since already very high thresholds already been used in both SCF and TCE blocks.
Would anyone here give some hints about the criteria of which parameters are needed to be improved.
Thanks very much!
Hansly
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