1@SET RESTART_WFN          TRUE
2@SET WFN_FILE             He2H-noconstraint-1_0.wfn
3@SET PROJECT_NAME         He2H-cdft-state-1a
4@SET WRITE_WFN            1
5@SET CHARGE               1
6@SET WRITE_CUBE           FALSE
7@SET XYZFILE              He2H.xyz
8
9@SET BECKE_ACTIVE         TRUE
10@SET BECKE_FRAGMENT       FALSE
11@SET MAX_SCF              5
12! He+ [H He]0
13@SET BECKE_TARGET_1       1.2
14@SET BECKE_STR_1          0.0
15
16@SET BECKE_TARGET_1B      0.8
17@SET BECKE_STR_1B         0.0
18! He0 [H He]+
19@SET BECKE_TARGET_2       2.4
20@SET BECKE_STR_2          0.0
21
22@SET BECKE_TARGET_2B      2.3
23@SET BECKE_STR_2B         0.0
24
25@SET BECKE_GLOBAL_CUTOFF  TRUE
26@SET BECKE_CUTOFF_ELEMENT FALSE
27
28@SET BECKE_ADJUST_SIZE    TRUE
29
30@SET BECKE_ATOMIC_CHARGES TRUE
31
32@SET BECKE_CAVITY_CONFINE TRUE
33@SET BECKE_CAVITY_SHAPE   VDW
34@SET BECKE_CAVITY_PRINT   FALSE
35
36@SET BECKE_SHOULD_SKIP    FALSE
37
38@SET BECKE_IN_MEMORY      FALSE
39
40&GLOBAL
41  PROJECT ${PROJECT_NAME}
42  RUN_TYPE ENERGY
43  PRINT_LEVEL MEDIUM
44&END GLOBAL
45
46&FORCE_EVAL
47  METHOD QS
48  @SET BECKE_STR ${BECKE_STR_1}
49  @SET BECKE_TARGET ${BECKE_TARGET_1}
50  @include dft-common-params.inc
51  @include subsys.inc
52&END FORCE_EVAL
53