hsosscf.qci

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

test_basis: STO-3G 6-311G**
test_method: hsoshf hsosxalpha hsoshfk hsoshfs hsoshfb hsoshfg96 hsosblyp hsosb3lyp hsospbe hsospw91 hsosb3pw91 hsosbpw91 hsosb3p86 hsosbp86 hsosspz81
gradient: yes
test_molecule:              h2o  ch2
test_molecule_symmetry:     c2v  c2v
test_molecule_multiplicity:   1   3

restart: no
checkpoint: no

label: unrestricted open shell self consistent field tests (HF and DFT)

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596