1&FORCE_EVAL
2  METHOD QMMM
3  &DFT
4    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
5    POTENTIAL_FILE_NAME ../POTENTIAL
6    &MGRID
7      COMMENSURATE
8      CUTOFF 50
9    &END MGRID
10    &QS
11    &END QS
12    &SCF
13      SCF_GUESS atomic
14    &END SCF
15    &XC
16      &XC_FUNCTIONAL pade
17      &END XC_FUNCTIONAL
18    &END XC
19  &END DFT
20  &MM
21    &FORCEFIELD
22      parm_file_name ../sample_pot/butane.pot
23      parmtype CHM
24    &END FORCEFIELD
25    &POISSON
26      &EWALD
27        EWALD_TYPE spme
28        ALPHA .44
29        GMAX 24
30        O_SPLINE 6
31      &END EWALD
32    &END POISSON
33  &END MM
34  &QMMM
35    MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
36    &CELL
37      ABC 7.0 7.0 7.0
38    &END CELL
39    ECOUPL GAUSS
40    NOCOMPATIBILITY
41    &INTERPOLATOR
42      EPS_R 1.0e-14
43      EPS_X 1.0e-14
44      MAXITER 100
45    &END INTERPOLATOR
46    &LINK
47      ALPHA 1.50
48      LINK_TYPE IMOMM
49      MM_INDEX 1
50      QM_INDEX 5
51      QMMM_SCALE_FACTOR 0.0
52      RADIUS 0.80
53    &END LINK
54    &LINK
55      ALPHA 1.50
56      LINK_TYPE IMOMM
57      MM_INDEX 11
58      QM_INDEX 8
59      QMMM_SCALE_FACTOR 0.0
60      RADIUS 0.80
61    &END LINK
62    &MM_KIND CTL3
63      RADIUS 0.78
64    &END MM_KIND
65    &MM_KIND HAL3
66      RADIUS 0.78
67    &END MM_KIND
68    &QM_KIND C
69      MM_INDEX 5 8
70    &END QM_KIND
71    &QM_KIND H
72      MM_INDEX 6 7 9 10
73    &END QM_KIND
74  #
75  # QM_KINDS
76  #
77  #
78  # MM_KINDS
79  #
80  #
81  # LINKS
82  #
83  #
84  &END QMMM
85  &SUBSYS
86    &CELL
87      ABC 15.0 15.0 15.0
88    &END CELL
89    &KIND H
90      BASIS_SET SZV-GTH
91      POTENTIAL GTH-PADE-q1
92    &END KIND
93    &KIND C
94      BASIS_SET SZV-GTH
95      POTENTIAL GTH-PADE-q4
96    &END KIND
97    &TOPOLOGY
98      CHARGE_BETA
99      COORD_FILE_NAME ../sample_pdb/butane.pdb
100      COORDINATE pdb
101    &END TOPOLOGY
102  &END SUBSYS
103&END FORCE_EVAL
104&GLOBAL
105  PROJECT C4H10-qmmm-gauss-9
106  PRINT_LEVEL MEDIUM
107  RUN_TYPE GEO_OPT
108&END GLOBAL
109&MOTION
110  &GEO_OPT
111    MAX_ITER 1
112    OPTIMIZER BFGS
113  &END GEO_OPT
114&END MOTION
115