1echo
2
3title "carbon core fractional occupation"
4
5memory 128 mb
6
7start carbon-core-fon
8
9geometry units angstrom nocenter
10symmetry c1
11  C   0.0 0.0 0.0
12end
13
14basis
15  * library 6-31G*
16end
17
18# set fractional occupation in the core
19set dft:core_fon .true.
20
21dft
22 print "final vectors analysis"
23 direct
24 fon partial 1 electrons 1.0 filled 2
25 xc pbe0
26 convergence energy 1d-8  nolevelshifting
27end
28task dft
29
30dft
31 print "final vectors analysis"
32 odft
33 direct
34 fon alpha partial 2 electrons 1.0 filled 2
35 fon beta partial 2 electrons 1.0 filled 2
36 xc pbe0
37 convergence energy 1d-8
38end
39task dft
40