uscf.qci

来自「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CH」· QCI 代码 · 共 28 行

test_basis: STO-3G 6-311G**
test_method: uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
gradient: yes
test_molecule:              h2o  dh2  ch2
test_molecule_symmetry:     c2v  d2h  c2v
test_molecule_multiplicity:   1   3    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

dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

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