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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

已有 2200 次阅读 2021-10-13 21:00 |个人分类:Gaussian 09|系统分类:科研笔记|文章来源:转载

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:

http://gaussian.com/dft/

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
+,++




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