1&GLOBAL 2 PROJECT H2O-none 3 RUN_TYPE ENERGY 4 PRINT_LEVEL LOW 5&END GLOBAL 6&FORCE_EVAL 7 METHOD QS 8 &DFT 9 BASIS_SET_FILE_NAME BASIS_SET 10 POTENTIAL_FILE_NAME POTENTIAL 11 &MGRID 12 CUTOFF 200 13 &END MGRID 14 &PRINT 15 &AO_MATRICES 16 CORE_HAMILTONIAN 17 DENSITY 18 DERIVATIVES 19 KINETIC_ENERGY 20 KOHN_SHAM_MATRIX 21 # MATRIX_VXC 22 NDIGITS 12 23 ORTHO 24 OVERLAP 25 POTENTIAL_ENERGY 26 &END AO_MATRICES 27 &END PRINT 28 &QS 29 EPS_DEFAULT 1.0E-8 30 &END QS 31 &SCF 32 MAX_SCF 1 33 SCF_GUESS ATOMIC 34 &END SCF 35 &XC 36 &XC_FUNCTIONAL Pade 37 &END XC_FUNCTIONAL 38 &END XC 39 &END DFT 40 &SUBSYS 41 &CELL 42 ABC 5.0 5.0 5.0 43 &END CELL 44 &COORD 45 Hx 3.0 0.0 0.0 46 Hx 3.0 1.0 0.0 47 O 0.000000 0.000000 -0.065587 48 H 0.000000 -0.757136 0.520545 49 H 0.000000 0.757136 0.520545 50 &END COORD 51 &KIND Hx 52 ELEMENT H 53 BASIS_SET NONE 54 POTENTIAL GTH-PADE-q1 55 &END KIND 56 &KIND H 57 BASIS_SET DZV-GTH-PADE 58 POTENTIAL GTH-PADE-q1 59 &END KIND 60 &KIND O 61 BASIS_SET DZVP-GTH-PADE 62 POTENTIAL GTH-PADE-q6 63 &END KIND 64 &END SUBSYS 65&END FORCE_EVAL 66