| 1 | sih2:
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| 2 | Si 0.00 0.00 0.02
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| 3 | H 0.00 -1.10 -1.01
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| 4 | H 0.00 1.10 -1.01
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| 5 |
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| 6 | si2h2:
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| 7 | H 0.0000000000 0.0000000000 2.4523138425
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| 8 | Si 0.0000000000 0.0000000000 0.9986062335
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| 9 | Si 0.0000000000 0.0000000000 -0.9986062335
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| 10 | H 0.0000000000 0.0000000000 -2.4523138425
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| 11 |
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| 12 | state:
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| 13 | 1
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| 14 | test_molecule_docc:
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| 15 | - - - 5,0,1,2 - - - -
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| 16 | ph3:
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| 17 | P -0.0030062008 0.4698128553 0.0000000000
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| 18 | H -0.6149106543 -0.1558454669 1.0546274364
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| 19 | H -0.6149106543 -0.1558454669 -1.0546274364
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| 20 | H 1.2128275196 -0.1581219416 0.0000000000
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| 21 |
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| 22 | test_molecule_symmetry:
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| 23 | c2v d2h c2v c2v cs c2v c2v d2h
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| 24 | auxbasis:
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| 25 |
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| 26 | docc:
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| 27 | -
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| 28 | test_basis:
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| 29 | STO-2G STO-3G STO-3G* STO-6G
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| 30 | 3-21G 3-21G* 3-21++G 3-21++G*
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| 31 | 4-31G
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| 32 | 6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
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| 33 | 6-311G 6-311G* 6-311G** 6-311++G**
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|---|
| 34 | cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
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|---|
| 35 | aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
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|---|
| 36 | cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
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|---|
| 37 | aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
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|---|
| 38 | pc-0 pc-1 pc-2 pc-3 pc-4
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| 39 | pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug
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| 40 |
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| 41 | hcl:
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|---|
| 42 | H 0.0000000000 0.0000000000 0.6263305932
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| 43 | Cl 0.0000000000 0.0000000000 -0.6263305932
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|---|
| 44 |
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| 45 | nah:
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|---|
| 46 | Na 0 0 0.90
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| 47 | H 0 0 -0.90
|
|---|
| 48 |
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| 49 | socc:
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| 50 | auto
|
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| 51 | fzv:
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| 52 |
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| 53 | test_molecule:
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| 54 | nah mgh2 alh sih2 ph3 h2s hcl ar
|
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| 55 | label:
|
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| 56 | basis set test series 2
|
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| 57 | molecule:
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| 58 | P -0.0030062008 0.4698128553 0.0000000000
|
|---|
| 59 | H -0.6149106543 -0.1558454669 1.0546274364
|
|---|
| 60 | H -0.6149106543 -0.1558454669 -1.0546274364
|
|---|
| 61 | H 1.2128275196 -0.1581219416 0.0000000000
|
|---|
| 62 |
|
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| 63 | fixed:
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| 64 |
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| 65 | al2h6:
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| 66 | H 1.4266912574 0.0000000000 1.9754060128
|
|---|
| 67 | H -1.4266912574 0.0000000000 1.9754060128
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|---|
| 68 | Al 0.0000000000 0.0000000000 1.2786127653
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|---|
| 69 | H 0.0000000000 1.1522921575 0.0000000000
|
|---|
| 70 | H 0.0000000000 -1.1522921575 0.0000000000
|
|---|
| 71 | Al 0.0000000000 0.0000000000 -1.2786127653
|
|---|
| 72 | H 1.4266912574 0.0000000000 -1.9754060128
|
|---|
| 73 | H -1.4266912574 0.0000000000 -1.9754060128
|
|---|
| 74 |
|
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| 75 | h2s:
|
|---|
| 76 | S 0.0000000000 0.0000000000 0.5802901601
|
|---|
| 77 | H 0.9900398836 0.0000000000 -0.2851450800
|
|---|
| 78 | H -0.9900398836 0.0000000000 -0.2851450800
|
|---|
| 79 |
|
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| 80 | followed:
|
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| 81 |
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| 82 | alh:
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| 83 | Al 0.00 0.00 0.00
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|---|
| 84 | H 0.00 0.00 1.65
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| 85 |
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| 86 | fzc:
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| 87 |
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| 88 | basis:
|
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| 89 | pc-4
|
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| 90 | method:
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| 91 | scf
|
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| 92 | restart:
|
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| 93 | no
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| 94 | grid:
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| 95 | default
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| 96 | frequencies:
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| 97 | no
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| 98 | checkpoint:
|
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| 99 | no
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| 100 | ar:
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| 101 | Ar 0 0 0
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| 102 |
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| 103 | gradient:
|
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| 104 | yes
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| 105 | symmetry:
|
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| 106 | cs
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| 107 | test_method:
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| 108 | scf
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| 109 | mgh2:
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| 110 | Mg 0.00 0.00 0.00
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| 111 | H 0.00 0.00 1.63
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|---|
| 112 | H 0.00 0.00 -1.63
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|---|
| 113 |
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| 114 | optimize:
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| 115 | no
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