clscf.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: hf xalpha hfk hfs hfb hfg96 blyp b3lyp pbe pw91 b3pw91 bpw91 b3p86 bp86 spz81
gradient: yes
test_molecule:          h2o h2o
test_molecule_symmetry:  c1 c2v

restart: no
checkpoint: no

label: closed 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