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[转载]【内容来自gaussian 16官方网站】g16下密度泛函方法与基组设置的关键词
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密度泛函与基组设置均需与官网或者使用手册上一直，可进入一下网址进行查询：
下面罗列基组关键词
| Basis Set | Applies to | Polarization Functions | Diffuse Functions | |||
| 3-21G | H-Xe | + | ||||
| 6-21G | H-Cl | * or ** | ||||
| 4-31G | H-Ne | * or ** | ||||
| 6-31G | H-Kr | through (3df,3pd) | +,++ | |||
| 6-311G | H-Kr | through (3df,3pd) | +,++ | |||
| D95 | H-Cl except Na and Mg | through (3df,3pd) | +,++ | |||
| D95V | H-Ne | (d) or (d,p) | +,++ | |||
| SHC | H-Cl | * | ||||
| CEP-4G | H-Rn | * (Li-Ar only) | ||||
| CEP-31G | H-Rn | * (Li-Ar only) | ||||
| CEP-121G | H-Rn | * (Li-Ar only) | ||||
| LanL2MB | H-La, Hf-Bi | |||||
| LanL2DZ | H, Li-La, Hf-Bi | |||||
| SDD, SDDAll | all but Fr and Ra | |||||
| cc-pVDZ | H-Ar, Ca-Kr | included in definition | added via AUG- prefix (H-Ar, Sc-Kr) | |||
| cc-pVTZ | H-Ar, Ca-Kr | included in definition | added via AUG- prefix (H-Ar, Sc-Kr) | |||
| cc-pVQZ | H-Ar, Ca-Kr | included in definition | added via AUG- prefix(H-Ar, Sc-Kr) | |||
| cc-pV5Z | H-Ar, Ca-Kr | included in definition | added via AUG- prefix (H-Na, Al-Ar Sc-Kr) | |||
| cc-pV6Z | H, B-Ne | included in definition | added via AUG- prefix (H, B-O) | |||
| SV | H-Kr | |||||
| SVP | H-Kr | included in definition | ||||
| TZV and TZVP | H-Kr | included in definition | ||||
| QZVPand Def2 | H-La, Hf-Rn | included in definition | ||||
| MidiX | H, C-F, S-Cl, I, Br | included in definition | ||||
| EPR-II, EPR-III | H, B, C, N, O, F | included in definition | ||||
| UGBS | H-Lr | UGBS(1,2,3)P | +,++,2+,2++ | |||
| MTSmall | H-Ar | |||||
| DGDZVP | H-Xe | |||||
| DGDZVP2 | H-F, Al-Ar, Sc-Zn | |||||
| DGTZVP | H, C-F, Al-Ar | |||||
| CBSB7 | H-Kr | included in definition | +,++ |
https://blog.sciencenet.cn/blog-3489976-1307854.html
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