&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