1&GLOBAL 2 PROJECT o2 3 RUN_TYPE ENERGY 4 PRINT_LEVEL LOW 5&END GLOBAL 6&FORCE_EVAL 7 METHOD QS 8 &DFT 9 LSD 10 BASIS_SET_FILE_NAME BASIS_MINIX 11 POTENTIAL_FILE_NAME POTENTIAL 12 &MGRID 13 CUTOFF 200 14 REL_CUTOFF 30 15 &END MGRID 16 &QS 17 METHOD GAPW 18 &END QS 19 &SCF 20 SCF_GUESS ATOMIC 21 MAX_SCF 1 22 EPS_SCF 1.0e-6 23 &END SCF 24 &XC 25 &XC_FUNCTIONAL NONE 26 &END XC_FUNCTIONAL 27 &HF 28 &SCREENING 29 EPS_SCHWARZ 1.0E-10 30 &END 31 &END 32 &vdW_POTENTIAL 33 DISPERSION_FUNCTIONAL PAIR_POTENTIAL 34 &PAIR_POTENTIAL 35 TYPE DFTD3(BJ) 36 D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 37 PARAMETER_FILE_NAME dftd3.dat 38 SHORT_RANGE_CORRECTION TRUE 39 SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 40 &PRINT_DFTD 41 &END 42 &END PAIR_POTENTIAL 43 &END vdW_POTENTIAL 44 &gcp_potential 45 GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526 46 DELTA_ENERGY H 0.04240 47 DELTA_ENERGY O 0.47901 48 DELTA_ENERGY C 0.27995 49 DELTA_ENERGY N 0.35791 50 VERBOSE T 51# elem emiss nbas elem emiss nbas elem emiss nbas 52# h 0.04240 1 he 0.02832 1 li 0.17787 5 53# be 0.17160 5 b 0.22424 5 c 0.27995 5 54# n 0.35791 5 o 0.47901 5 f 0.63852 5 55# ne 0.83235 5 na 1.11411 9 mg 1.27115 9 56# al 1.44695 14 si 1.61098 14 p 1.76661 14 57# s 1.98823 14 cl 2.22845 14 ar 2.48796 14 58# k 0.37425 11 ca 0.46097 11 sc 0.44489 21 59# ti 0.40499 21 v 0.37841 21 cr 0.37344 21 60# mn 0.36125 21 fe 0.36001 21 co 0.36293 21 61# ni 0.24380 21 cu 0.40530 21 zn 0.39651 21 62# ga 0.35002 32 ge 0.34578 32 as 0.34953 32 63# se 0.36731 32 br 0.38201 32 kr 0.39971 32 64 &END GCP_POTENTIAL 65 &END XC 66 &POISSON 67 PERIODIC NONE 68 PSOLVER MT 69 &END 70 &END DFT 71 &SUBSYS 72 &CELL 73 ABC 10.0 10.0 10.0 74 PERIODIC NONE 75 &END CELL 76 &COORD 77 UNIT bohr 78 O 0.000000 0.000000 0.000000 79 O 4.000000 0.000000 0.000000 80 &END COORD 81 &KIND H 82 BASIS_SET minix 83 POTENTIAL ALL 84 &END 85 &KIND C 86 BASIS_SET minix 87 POTENTIAL ALL 88 &END 89 &KIND O 90 BASIS_SET minix 91 POTENTIAL ALL 92 &END 93 &KIND N 94 BASIS_SET minix 95 POTENTIAL ALL 96 &END 97 &END SUBSYS 98&END FORCE_EVAL 99