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