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