1&FORCE_EVAL 2 METHOD Quickstep 3 &DFT 4 BASIS_SET_FILE_NAME BASIS_SET 5 POTENTIAL_FILE_NAME POTENTIAL 6 &PRINT 7 &MOMENTS 8 &END 9 &END 10 &MGRID 11 CUTOFF 200 12 &END MGRID 13 &QS 14 EPS_DEFAULT 1.0E-8 15 MAP_CONSISTENT FALSE 16 &END QS 17 &SCF 18 EPS_SCF 1.0E-4 19 SCF_GUESS ATOMIC 20 &END SCF 21 &XC 22 &XC_FUNCTIONAL Pade 23 &END XC_FUNCTIONAL 24 &END XC 25 &END DFT 26 &SUBSYS 27 &CELL 28 ABC 4.0 4.0 4.0 29 &END CELL 30 &COORD 31 O 0.000000 0.000000 -0.065587 32 H 0.000000 -0.757136 0.520545 33 H 0.000000 0.757136 0.520545 34 &END COORD 35 &KIND H 36 BASIS_SET DZVP-GTH-PADE 37 POTENTIAL GTH-PADE-q1 38 &END KIND 39 &KIND O 40 BASIS_SET DZVP-GTH-PADE 41 POTENTIAL GTH-PADE-q6 42 &END KIND 43 &END SUBSYS 44&END FORCE_EVAL 45&GLOBAL 46 PROJECT H2O-VIB-MS-INT-1 47 RUN_TYPE NORMAL_MODES 48 PRINT_LEVEL LOW 49&END GLOBAL 50&VIBRATIONAL_ANALYSIS 51 NPROC_REP 4 52 DX 0.001 53 INTENSITIES 54 &PRINT 55 &PROGRAM_RUN_INFO ON 56 &END 57 &END 58 &MODE_SELECTIVE 59 LOWEST_FREQUENCY 0.0 60 FREQUENCY 3300 61 ATOMS 2 3 62 INITIAL_GUESS ATOMIC 63 EPS_NORM 1.0E-4 64 EPS_MAX_VAL 1.0E-5 65 &END 66&END 67