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