basis1.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-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G 4-31G* 4-31G**
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
test_method: scf
gradient: yes
#test_calc: opt
test_molecule:          h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
test_molecule_symmetry: d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
test_molecule_docc:     -   -   -   -  3,0,0,0 - 3,0,0,1 - -  -

restart: no
checkpoint: no

label: basis set test series 1

h2:
  H 0 0  0.37
  H 0 0 -0.37

he:
  He 0 0 0

lih:
  Li 0 0  0.70
  H  0 0 -0.70

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

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

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

hf:
  H  0 0  0.50
  F  0 0 -0.50

ne:
  Ne 0 0 0