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Spartan'08 for Linux のタスクの種類 |
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エネルギー |
平衡構造 |
遷移構造 |
IRC |
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分子力場 |
X |
X |
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半経験法 |
X |
X |
X |
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Hartree-Fock |
X |
X |
X |
X |
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密度汎関数法 |
X |
X |
X |
X |
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MP2, RI-MP2 |
X |
X |
X |
X |
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MP3, MP4, LMP2 |
X |
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Advanced Correlated |
X |
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Thermochemical Recipes |
X |
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励起状態 |
X |
X |
X |
X |
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IR
スペクトル |
NMR
スペクトル |
UV/vis
スペクトル |
配座解析 |
Energy
Profile |
| |
|
|
|
|
|
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分子力場 |
X |
|
|
X |
X |
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半経験法 |
X |
|
|
X |
X |
 |
Hartree-Fock |
X |
X |
X |
X |
X |
 |
密度汎関数法 |
X |
X |
X |
X |
X |
 |
MP2, RI-MP2 |
X |
|
|
X |
X |
 |
MP3, MP4, LMP2 |
|
|
|
|
|
 |
Advanced Correlated |
X |
|
|
|
|
 |
Thermochemical Recipes |
|
|
|
|
|
 |
励起状態 |
X |
|
|
X |
X |
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