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 OMIT_HEADERS 17 CORE_HAMILTONIAN 18 DENSITY 19 DERIVATIVES 20 KINETIC_ENERGY 21 KOHN_SHAM_MATRIX 22 # MATRIX_VXC 23 NDIGITS 12 24 ORTHO 25 OVERLAP 26 POTENTIAL_ENERGY 27 &END AO_MATRICES 28 &END PRINT 29 &QS 30 EPS_DEFAULT 1.0E-8 31 &END QS 32 &SCF 33 MAX_SCF 1 34 SCF_GUESS ATOMIC 35 &END SCF 36 &XC 37 &XC_FUNCTIONAL Pade 38 &END XC_FUNCTIONAL 39 &END XC 40 &END DFT 41 &SUBSYS 42 &CELL 43 ABC 5.0 5.0 5.0 44 &END CELL 45 &COORD 46 Hx 3.0 0.0 0.0 47 Hx 3.0 1.0 0.0 48 O 0.000000 0.000000 -0.065587 49 H 0.000000 -0.757136 0.520545 50 H 0.000000 0.757136 0.520545 51 &END COORD 52 &KIND Hx 53 ELEMENT H 54 BASIS_SET NONE 55 POTENTIAL GTH-PADE-q1 56 &END KIND 57 &KIND H 58 BASIS_SET DZV-GTH-PADE 59 POTENTIAL GTH-PADE-q1 60 &END KIND 61 &KIND O 62 BASIS_SET DZVP-GTH-PADE 63 POTENTIAL GTH-PADE-q6 64 &END KIND 65 &END SUBSYS 66&END FORCE_EVAL 67