symm2.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: cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
test_method: scf
gradient: yes
test_molecule:          c2h2ns c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
test_molecule_symmetry: auto   d2h  c2v  cs   c2   ci   c1  
test_molecule_gradient: no     yes  yes  yes  yes  yes  yes

restart: no
checkpoint: no

label: symmetry test series 2

c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

c2h2ns:
  H  0.952627944162883  0.952627944162883  0.952627944162883
  C  0.334863156129983  0.334863156129983  0.334863156129983
  C -0.334863156129983 -0.334863156129983 -0.334863156129983
  H -0.952627944162883 -0.952627944162883 -0.952627944162883