1&GLOBAL
2  PROGRAM_NAME ATOM
3&END GLOBAL
4&ATOM
5  ELEMENT H
6
7  RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION
8
9  ELECTRON_CONFIGURATION 1s1
10  CORE none
11  MAX_ANGULAR_MOMENTUM 2
12
13  COULOMB_INTEGRALS ANALYTIC
14  EXCHANGE_INTEGRALS ANALYTIC
15
16  &METHOD
17     METHOD_TYPE  KOHN-SHAM
18     RELATIVISTIC DKH(2)
19     &XC
20       &XC_FUNCTIONAL B3LYP
21       &END XC_FUNCTIONAL
22     &END XC
23  &END METHOD
24  &OPTIMIZATION
25    EPS_SCF 1.e-10
26  &END
27
28  &AE_BASIS
29     BASIS_TYPE GEOMETRICAL_GTO
30     GRID_POINTS 200
31  &END AE_BASIS
32  &PP_BASIS
33     BASIS_TYPE GEOMETRICAL_GTO
34  &END PP_BASIS
35  &POTENTIAL
36    PSEUDO_TYPE GTH
37    &GTH_POTENTIAL
38      1
39       0.20000000    2    -4.19596147     0.73049821
40      0
41    &END
42  &END POTENTIAL
43
44  &POWELL
45     ! ACCURACY   1.e-10
46     ACCURACY   1.e-0
47     STEP_SIZE  0.5
48  &END
49&END ATOM
50