optts.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: 3-21G
test_method: scf
test_calc: opt
transition_state: yes
test_molecule:          az2  az3
test_molecule_symmetry: c1   c1
test_molecule_followed: azc2 azc3

restart: no
checkpoint: no

label: transition state optimization test series

az2:
  N   0.5160760260   0.0451973481  -0.9561419416
  H  -0.1954758865   0.1783994191  -1.6584536141
  C   0.0309525092  -0.6952693249   0.2544556467
  C  -0.0645651947   0.7712130170   0.6082299607
  H   0.8537403740   1.0485741465  -0.3202019149
  H  -0.8881649304  -1.2248905629   0.0829489840
  H   0.7953075079  -1.2835341809   0.7191814995
  H  -1.0478704057   1.1603101379   0.3586855646

azc2:
     1.0 STRE 1 5
  + -1.0 STRE 4 5

az3:
  N  -0.3539540109   0.0396886929  -1.0611273541
  H   0.3226775218   0.0469519210  -1.8057741733
  C   0.1322819144  -0.6605605520   0.1165276308
  C  -0.1177861461   1.1850778836  -0.0983339144
  H   0.6125207853   0.4301564331   0.7468703484
  H  -0.6210301987  -1.1413729505   0.7024033560
  H   1.0763532368  -1.1648156964   0.0276286716
  H  -1.0510631026   1.2648742683   0.4605096201

azc3:
     1.0 STRE 3 5
  + -1.0 STRE 4 5