1&GLOBAL 2 PROJECT ch2o 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_MINIX 10 POTENTIAL_FILE_NAME POTENTIAL 11 &MGRID 12 CUTOFF 200 13 REL_CUTOFF 30 14 &END MGRID 15 &QS 16 METHOD GAPW 17 &END QS 18 &SCF 19 SCF_GUESS ATOMIC 20 MAX_SCF 1 21 EPS_SCF 1.0e-6 22 &END SCF 23 &XC 24 &XC_FUNCTIONAL NONE 25 &END XC_FUNCTIONAL 26 &HF 27 &SCREENING 28 EPS_SCHWARZ 1.0E-10 29 &END 30 &END 31 &vdW_POTENTIAL 32 DISPERSION_FUNCTIONAL PAIR_POTENTIAL 33 &PAIR_POTENTIAL 34 TYPE DFTD3(BJ) 35 D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 36 PARAMETER_FILE_NAME dftd3.dat 37 SHORT_RANGE_CORRECTION TRUE 38 SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 39 &PRINT_DFTD 40 &END 41 &END PAIR_POTENTIAL 42 &END vdW_POTENTIAL 43 &gcp_potential 44 GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 45 DELTA_ENERGY H 0.04240 46 DELTA_ENERGY O 0.47901 47 DELTA_ENERGY C 0.27995 48 DELTA_ENERGY N 0.35791 49 VERBOSE T 50# elem emiss nbas elem emiss nbas elem emiss nbas 51# h 0.04240 1 he 0.02832 1 li 0.17787 5 52# be 0.17160 5 b 0.22424 5 c 0.27995 5 53# n 0.35791 5 o 0.47901 5 f 0.63852 5 54# ne 0.83235 5 na 1.11411 9 mg 1.27115 9 55# al 1.44695 14 si 1.61098 14 p 1.76661 14 56# s 1.98823 14 cl 2.22845 14 ar 2.48796 14 57# k 0.37425 11 ca 0.46097 11 sc 0.44489 21 58# ti 0.40499 21 v 0.37841 21 cr 0.37344 21 59# mn 0.36125 21 fe 0.36001 21 co 0.36293 21 60# ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 61# ga 0.35002 32 ge 0.34578 32 as 0.34953 32 62# se 0.36731 32 br 0.38201 32 kr 0.39971 32 63 &END GCP_POTENTIAL 64 &END XC 65 &POISSON 66 PERIODIC NONE 67 PSOLVER MT 68 &END 69 &END DFT 70 &SUBSYS 71 &CELL 72 ABC 10.0 10.0 10.0 73 PERIODIC NONE 74 &END CELL 75 &COORD 76 UNIT bohr 77 O 0.097071 0.000000 0.000000 78 C 2.416225 0.000000 0.000000 79 H 3.534655 1.775600 0.000000 80 H 3.534655 -1.775600 0.000000 81 &END COORD 82 &KIND H 83 BASIS_SET minix 84 POTENTIAL ALL 85 &END 86 &KIND C 87 BASIS_SET minix 88 POTENTIAL ALL 89 &END 90 &KIND O 91 BASIS_SET minix 92 POTENTIAL ALL 93 &END 94 &KIND N 95 BASIS_SET minix 96 POTENTIAL ALL 97 &END 98 &END SUBSYS 99&END FORCE_EVAL 100