11
N 0.000000000 0.252365857 0.000000000
12
H -0.486150513 -0.084121957 0.824716866
13
H -0.486150513 -0.084121957 -0.824716866
14
H 0.952301025 -0.084121957 0.000000000
19
- - - - 3,0,0,0 - 3,0,0,1 - - -
20
test_molecule_symmetry:
21
d2h d2h c2v d2h c2v cs c2v c2v c2v d2h
27
STO-2G STO-3G STO-3G* STO-6G
28
3-21G 3-21G* 3-21++G 3-21++G*
30
6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
31
6-311G 6-311G* 6-311G** 6-311++G**
32
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
33
aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
34
cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
35
aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
36
pc-0 pc-1 pc-2 pc-3 pc-4
37
pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug
48
h2 he lih beh2 bh nh3 ch2 h2o hf ne
50
basis set test series 1