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|
&GLOBAL
PROJECT H2O
# RUN_TYPE ENERGY_FORCE
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
&END DEBUG
&FORCE_EVAL
METHOD Quickstep
&DFT
CHARGE 0
&POISSON
&EWALD
ALPHA .5
EWALD_TYPE ewald
GMAX 21
&MULTIPOLES
MAX_MULTIPOLE_EXPANSION QUADRUPOLE
&END MULTIPOLES
&END EWALD
&END POISSON
&QS
METHOD MNDO
&SE
PERIODIC EWALD_R3
&COULOMB
CUTOFF [angstrom] 15.0
RC_RANGE 0.001
&END COULOMB
&EXCHANGE
RC_RANGE 0.001
RC_TAPER [angstrom] 15.0
&END EXCHANGE
&PRINT
&EWALD_INFO
&END EWALD_INFO
&END PRINT
&END SE
&END QS
&SCF
EPS_SCF 1.0E-5
SCF_GUESS CORE
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
O 0.000000 0.000000 0.0
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&END SUBSYS
&END FORCE_EVAL
|
