CP2K PM6 result does not consistent with MOPAC PM6
bharat
bharats... at gmail.com
Thu Aug 16 14:13:27 UTC 2012
Dear Experts,
I did the semiempirical calculation with PM6 for the small system of AgO.
CP2K gives the Heat of formation of 134.9850424864 kcal/mol whereas MOPAC
gives the 98.21606 kcal/mol. The experimental Heat of formation is about
53.0 kcal/mol.
I do not know why CP2K can not reproduce the same result as MOPAC.
Can anybody help me to figure out, what wrong is going on in CP2K
calculation.
My simple input is following.
Thank you in advance.
Sincerely,
Bharat Sharma
&FORCE_EVAL
METHOD Quickstep
&DFT
CHARGE 0
LSD T
&QS
METHOD PM6
&SE
ANALYTICAL_GRADIENTS F
&END
&END QS
&SCF
SCF_GUESS ATOMIC
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O -2.48815585 0.31201747 0.00696372
Ag -4.60495278 0.41447825 0.06239400
&END COORD
&END SUBSYS
&END FORCE_EVAL
&MOTION
&GEO_OPT
MAX_ITER 5000
&END GEO_OPT
&END MOTION
&GLOBAL
PROJECT AgO
RUN_TYPE GEO_OPT
&END GLOBAL
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