1&GLOBAL
2  PROGRAM_NAME ATOM
3&END GLOBAL
4&ATOM
5  ELEMENT O
6
7  RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION
8
9  ELECTRON_CONFIGURATION  [He] 2s2 2p4
10  CORE [He]
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
21         &BECKE97
22           PARAMETRIZATION B97GRIMME
23         &END
24       &END XC_FUNCTIONAL
25     &END XC
26  &END METHOD
27  &OPTIMIZATION
28    EPS_SCF 1.e-10
29  &END
30  &PRINT
31    &BASIS_SET
32    &END
33  &END
34
35  &AE_BASIS
36     BASIS_TYPE GEOMETRICAL_GTO
37     GRID_POINTS 100
38  &END AE_BASIS
39  &PP_BASIS
40     BASIS_TYPE GEOMETRICAL_GTO
41  &END PP_BASIS
42  &POTENTIAL
43    PSEUDO_TYPE GTH
44    &GTH_POTENTIAL
45    2    4    0    0
46    0.241474531885       2  -16.691805741058    2.494605958440
47       1
48    0.220838245905       1   18.355844903927
49    &END
50  &END POTENTIAL
51
52  &POWELL
53     ! ACCURACY   1.e-12
54     ACCURACY   1.e-0
55     STEP_SIZE  0.25
56     WEIGHT_PSIR0 0.1
57  &END
58&END ATOM
59