basis2.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
#test_calc: opt
gradient: yes
test_molecule:          nah mgh2 alh  sih2 ph3 h2s hcl ar
test_molecule_symmetry: c2v d2h  c2v  c2v  cs  c2v c2v d2h
test_molecule_docc:     -   -     -   5,0,1,2 - -   -   -

restart: no
checkpoint: no

label: basis set test series 2

nah:
  Na 0 0  0.90
  H  0 0 -0.90

mgh2:
  Mg 0.00 0.00  0.00
  H  0.00 0.00  1.63
  H  0.00 0.00 -1.63

alh:
  Al  0.00  0.00  0.00
   H  0.00  0.00  1.65

al2h6:
  H   1.4266912574   0.0000000000   1.9754060128
  H  -1.4266912574   0.0000000000   1.9754060128
 Al   0.0000000000   0.0000000000   1.2786127653
  H   0.0000000000   1.1522921575   0.0000000000
  H   0.0000000000  -1.1522921575   0.0000000000
 Al   0.0000000000   0.0000000000  -1.2786127653
  H   1.4266912574   0.0000000000  -1.9754060128
  H  -1.4266912574   0.0000000000  -1.9754060128

sih2:
 Si  0.00   0.00   0.02
  H  0.00  -1.10  -1.01
  H  0.00   1.10  -1.01

si2h2:
  H   0.0000000000   0.0000000000   2.4523138425
 Si   0.0000000000   0.0000000000   0.9986062335
 Si   0.0000000000   0.0000000000  -0.9986062335
  H   0.0000000000   0.0000000000  -2.4523138425

ph3:
 P  -0.0030062008   0.4698128553   0.0000000000
 H  -0.6149106543  -0.1558454669   1.0546274364
 H  -0.6149106543  -0.1558454669  -1.0546274364
 H   1.2128275196  -0.1581219416   0.0000000000

h2s:
  S   0.0000000000   0.0000000000   0.5802901601
  H   0.9900398836   0.0000000000  -0.2851450800
  H  -0.9900398836   0.0000000000  -0.2851450800

hcl:
  H   0.0000000000   0.0000000000   0.6263305932
 Cl   0.0000000000   0.0000000000  -0.6263305932

ar:
  Ar 0 0 0