2
STO-2G STO-3G STO-3G* STO-6G
3
3-21G 3-21G* 3-21++G 3-21++G*
5
6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
6
6-311G 6-311G* 6-311G** 6-311++G**
7
cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
8
aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
9
cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
10
aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
21
H 0.0000000000 0.0000000000 2.4523138425
22
Si 0.0000000000 0.0000000000 0.9986062335
23
Si 0.0000000000 0.0000000000 -0.9986062335
24
H 0.0000000000 0.0000000000 -2.4523138425
30
test_molecule_symmetry:
31
c2v d2h c2v c2v cs c2v c2v d2h
37
basis set test series 2
53
H 0.0000000000 0.0000000000 0.6263305932
54
Cl 0.0000000000 0.0000000000 -0.6263305932
57
S 0.0000000000 0.0000000000 0.5802901601
58
H 0.9900398836 0.0000000000 -0.2851450800
59
H -0.9900398836 0.0000000000 -0.2851450800
69
nah mgh2 alh sih2 ph3 h2s hcl ar
76
S 0.0000000000 0.0000000000 0.5802901601
77
H 0.9900398836 0.0000000000 -0.2851450800
78
H -0.9900398836 0.0000000000 -0.2851450800
84
P -0.0030062008 0.4698128553 0.0000000000
85
H -0.6149106543 -0.1558454669 1.0546274364
86
H -0.6149106543 -0.1558454669 -1.0546274364
87
H 1.2128275196 -0.1581219416 0.0000000000
98
H 1.4266912574 0.0000000000 1.9754060128
99
H -1.4266912574 0.0000000000 1.9754060128
100
Al 0.0000000000 0.0000000000 1.2786127653
101
H 0.0000000000 1.1522921575 0.0000000000
102
H 0.0000000000 -1.1522921575 0.0000000000
103
Al 0.0000000000 0.0000000000 -1.2786127653
104
H 1.4266912574 0.0000000000 -1.9754060128
105
H -1.4266912574 0.0000000000 -1.9754060128