adf:functionallist
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| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 | ||
| adf:functionallist [2016/08/02 19:03] – liu.jun | adf:functionallist [2017/04/07 18:08] (当前版本) – [BAND泛函列表] liu.jun | ||
|---|---|---|---|
| 行 47: | 行 47: | ||
| * MetaGGA | * MetaGGA | ||
| * M06L | * M06L | ||
| + | * MN15-L | ||
| * MVS | * MVS | ||
| * revTPSS | * revTPSS | ||
| + | * SCAN | ||
| * SSB-D | * SSB-D | ||
| * TPSS | * TPSS | ||
| 行 68: | 行 70: | ||
| * B3LYP-D | * B3LYP-D | ||
| * B3LYP-D3 | * B3LYP-D3 | ||
| + | * B3LYP-dDsC | ||
| * B3LYP-D3(BJ) | * B3LYP-D3(BJ) | ||
| * B3LYP-dUFF | * B3LYP-dUFF | ||
| 行 84: | 行 87: | ||
| * X3LYP | * X3LYP | ||
| - | *MetaHybrid | + | * MetaHybrid |
| + | * MN15 | ||
| * M06 | * M06 | ||
| * M06-2X | * M06-2X | ||
| 行 90: | 行 94: | ||
| * TPSSH | * TPSSH | ||
| - | * Range Seperated | + | * Range Separated |
| * LCY-BLYP | * LCY-BLYP | ||
| * LCY-BP86 | * LCY-BP86 | ||
| 行 103: | 行 107: | ||
| * WB97 | * WB97 | ||
| * WB97X | * WB97X | ||
| + | * 其他：HJS-B97X, | ||
| - | * 自定义泛函 | + | * [[http:// |
| </ | </ | ||
| </ | </ | ||
| + | ======BAND泛函列表====== | ||
| + | <WRAP group> | ||
| + | <WRAP half column> | ||
| + | * LDA | ||
| + | * GGA | ||
| + | * BLYP | ||
| + | * BP86 | ||
| + | * GAM | ||
| + | * HTBS | ||
| + | * mPW | ||
| + | * mPBE | ||
| + | * N12 | ||
| + | * OLYP | ||
| + | * OPBE | ||
| + | * PBE | ||
| + | * PBEsol | ||
| + | * PW91 | ||
| + | * revPBE | ||
| + | * RPBE | ||
| + | |||
| + | * MetaGGA | ||
| + | * M06L | ||
| + | * MN15-L | ||
| + | * MVS | ||
| + | * revTPSS | ||
| + | * SCAN | ||
| + | * SSB-D | ||
| + | * TPSS | ||
| + | * TPSS-D3 | ||
| + | * TPSS-D3(BJ) | ||
| + | |||
| + | </ | ||
| + | |||
| + | <WRAP half column> | ||
| + | * GGA色散修正 | ||
| + | * BLYP-D | ||
| + | * BP86-D | ||
| + | * PBE-D | ||
| + | * PBEsol-D | ||
| + | * SSB-D | ||
| + | * BLYP-D3 | ||
| + | * BP86-D3 | ||
| + | * PBE-D3 | ||
| + | * PBEsol-D3 | ||
| + | * revPBE-D3 | ||
| + | * RPBE-D3 | ||
| + | * S12g-D3 | ||
| + | * BLYP-D3(BJ) | ||
| + | * BP-D3(BJ) | ||
| + | * PBE-D3(BJ) | ||
| + | * PBEsol-D3(BJ) | ||
| + | * revPBE-D3(BJ) | ||
| + | * PW91-dUFF | ||
| + | * PBE-dUFF | ||
| + | |||
| + | * 模型势 | ||
| + | * LB94 | ||
| + | * TB-mBJ | ||
| + | * KTB-mBJ | ||
| + | * JTS-mTB-mBJ | ||
| + | * GLLB-SC | ||
| + | |||
| + | * Range Separated | ||
| + | * HSE03 | ||
| + | * HSE06 | ||
| + | </ | ||
| + | </ | ||
adf/functionallist.1470135823.txt.gz · 最后更改: 2016/08/02 19:03 由 liu.jun