1 2&GLOBAL 3 PROJECT h2-gapw-1 4 PRINT_LEVEL LOW 5 RUN_TYPE LINEAR_RESPONSE 6 PREFERRED_DIAG_LIBRARY SL 7&END GLOBAL 8&FORCE_EVAL 9 &DFT 10 BASIS_SET_FILE_NAME EMSL_BASIS_SETS 11 POTENTIAL_FILE_NAME POTENTIAL 12 &MGRID 13 CUTOFF 100 14 &END MGRID 15 &QS 16 METHOD GAPW 17 &END QS 18 &SCF 19 MAX_SCF 1 20 &END SCF 21 &XC 22 &XC_FUNCTIONAL BLYP 23 &END XC_FUNCTIONAL 24 &END XC 25 &END DFT 26 &PROPERTIES 27 &LINRES 28 &LOCALIZE 29 MAX_ITER 1 30 &END 31 PRECONDITIONER FULL_ALL 32 MAX_ITER 1 33 &CURRENT 34 ORBITAL_CENTER COMMON 35 &END CURRENT 36 &NMR 37 &END 38 &END 39 &END 40 &SUBSYS 41 &CELL 42 ABC 5.0 5.0 5.0 43 &END CELL 44 &KIND H 45 LEBEDEV_GRID 10 46 RADIAL_GRID 20 47 BASIS_SET 3-21G* 48 POTENTIAL ALL 49 HARD_EXP_RADIUS 0.8 50 &END KIND 51 &COORD 52 H 0.000000 0.000000 0.373334 53 H 0.000000 0.000000 -0.373334 54 &END COORD 55 &END SUBSYS 56&END FORCE_EVAL 57