SCF always not converged in molecule that has ionic interaction (running QMMM)
Linda Sundarti
linda... at gmail.com
Wed May 13 17:58:05 UTC 2015
Hello everybody..
I have a problem when running my model in QMMM.
My model consist of two molecule that connected by ionic interaction,
whereas I have used LSD parameter in my file input.
This is some part of my file input :
&DFT
BASIS_SET_FILE_NAME gth_basis_sets
POTENTIAL_FILE_NAME gth_potentials
LSD
&MGRID
CUTOFF 500
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS RANDOM
&OT ON
MINIMIZER DIIS
&END OT
&PRINT
&RESTART OFF
&END
&END
&END SCF
Please help me...
Thanks...
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