dft.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: 6-31G*
test_method: HFS
gradient: yes
test_molecule:          h2   lih  beh2 b2h6 nh3  ch4  c2h4 c2h2 h2o  hf
                        nah  mgh2 alh  sih2 ph3  h2s  hcl
test_molecule_symmetry: auto auto auto auto auto auto auto auto auto auto
                        c2v  d2h  c2v  c2v  cs   c2v  c2v
test_molecule_docc:     -    -    -    -    -    -    -    -    -    -
                        -    -    -   5,0,1,2 -  -    -
test_grid: default ultrafine

restart: no
checkpoint: no

label: dft set test series

h2:
  H     0.0000000000     0.0000000000     0.3649837261
  H     0.0000000000     0.0000000000    -0.3649837261

lih:
      Li     0.0000000000     0.0000000000     0.2936148994
       H     0.0000000000     0.0000000000    -1.3419237162

beh2:
    Be     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000     0.0000000000     1.3342153178
     H     0.0000000000     0.0000000000    -1.3342153178

b2h6:
     H     1.0369050385     0.0000000000     1.4625096424
     H    -1.0369050385    -0.0000000000     1.4625096424
     B     0.0000000000    -0.0000000000     0.8890284659
     H    -0.0000000000     0.9696027632     0.0000000000
     H    -0.0000000000    -0.9696027632     0.0000000000
     B     0.0000000000    -0.0000000000    -0.8890284659
     H     1.0369050385     0.0000000000    -1.4625096424
     H    -1.0369050385     0.0000000000    -1.4625096424

nh3:
    N    -0.0034916912     0.0850981908     0.0000000000
    H    -0.4697337384    -0.2845917194     0.8068357296
    H    -0.4697337384    -0.2845917194    -0.8068357296
    H     0.9276944781    -0.2863720340    -0.0000000000

ch4:
     C     0.0000000000     0.0000000000     0.0000000000
     H     0.0000000000    -0.8847967232    -0.6256580847
     H     0.0000000000     0.8847967232    -0.6256580847
     H    -0.8847967232     0.0000000000     0.6256580847
     H     0.8847967232     0.0000000000     0.6256580847

c2h4:
     C     0.0000000000     0.0000000000     0.6584663935
     C     0.0000000000     0.0000000000    -0.6584663935
     H     0.9143341544     0.0000000000    -1.2257013122
     H    -0.9143341544     0.0000000000    -1.2257013122
     H     0.9143341544     0.0000000000     1.2257013122
     H    -0.9143341544     0.0000000000     1.2257013122

c2h2:
     H     0.0000000000     0.0000000000     1.6496819172
     C     0.0000000000     0.0000000000     0.5927241884
     C     0.0000000000     0.0000000000    -0.5927241884
     H     0.0000000000     0.0000000000    -1.6496819172

h2o:
  O   -0.0643722169     0.0000000000     0.0000000000
  H    0.5089952746     0.0000000000     0.7540982555
  H    0.5089952746     0.0000000000    -0.7540982555

hf:
     H     0.0000000000     0.0000000000     0.9051021455
     F     0.0000000000     0.0000000000    -0.0058532739

nah:
  Na 0 0  0.9571
  H  0 0 -0.9571

mgh2:
  Mg 0.00 0.00  0.00000
  H  0.00 0.00  1.71781
  H  0.00 0.00 -1.71781

alh:
  Al  0.00  0.00  -0.001118
   H  0.00  0.00   1.651118

sih2:
 Si  0.00   0.0000  0.02361
  H  0.00  -1.0971 -1.01181
  H  0.00   1.0971 -1.01181

ph3:
  P    -0.0041     0.5472     0.0000
  H    -0.6045    -0.1814     1.0377
  H    -0.6045    -0.1814    -1.0377
  H     1.1930    -0.1844     0.0000

h2s:
    S     0.0000     0.0000     0.6043
    H     0.9730     0.0000    -0.2971
    H    -0.9730     0.0000    -0.2971

hcl:
    H     0.0000     0.0000     0.6331
   Cl     0.0000     0.0000    -0.6331