sobereva 发表于 2020-4-19 01:40
是的。
收缩度只有1的时候，后面那个数随便写

明白了，谢谢大神指导！

captain 发表于 2020-4-19 00:39
好的，谢谢大神。
还想请教一个问题，我原来在psi4论坛上发了一个帖子，是这样的
The def2-tzvp basis  ...

是的。
收缩度只有1的时候，后面那个数随便写

sobereva 发表于 2020-4-19 00:34
顺序无所谓

好的，谢谢大神。
还想请教一个问题，我原来在psi4论坛上发了一个帖子，是这样的
The def2-tzvp basis set in psi4 is different from that downloaded from the web of Basis Set Exchange

For example, the def2-tzvp basis set in psi4 (psi4/share/psi4/basis) for C atom is as following:
C 0
S 6 1.00
13575.3496820 0.22245814352E-03
2035.2333680 0.17232738252E-02
463.22562359 0.89255715314E-02
131.20019598 0.35727984502E-01
42.853015891 0.11076259931
15.584185766 0.24295627626
S 2 1.00
6.2067138508 0.41440263448
2.5764896527 0.23744968655
S 1 1.00
0.57696339419 1.0000000
S 1 1.00
0.22972831358 1.0000000
S 1 1.00
0.95164440028E-01 1.0000000
P 4 1.00
34.697232244 0.53333657805E-02
7.9582622826 0.35864109092E-01
2.3780826883 0.14215873329
0.81433208183 0.34270471845
P 1 1.00
0.28887547253 1.0000000
P 1 1.00
0.10056823671 1.0000000
D 1 1.00
1.09700000 1.0000000
D 1 1.00
0.31800000 1.0000000
F 1 1.00
0.76100000 1.0000000

However, the def2-tzvp basis set that downloaded from the web of Basis Set Exchange for C atom is as following:
C 0
S 6 1.00
13575.3496820 0.22245814352D-03
2035.2333680 0.17232738252D-02
463.22562359 0.89255715314D-02
131.20019598 0.35727984502D-01
42.853015891 0.11076259931
15.584185766 0.24295627626
S 2 1.00
6.2067138508 0.41440263448
2.5764896527 0.23744968655
S 1 1.00
0.57696339419 1.0000000
S 1 1.00
0.22972831358 1.0000000
S 1 1.00
0.95164440028D-01 1.0000000
P 4 1.00
34.697232244 0.53333657805D-02
7.9582622826 0.35864109092D-01
2.3780826883 0.14215873329
0.81433208183 0.34270471845
P 1 1.00
0.28887547253 .46445822433
P 1 1.00
0.10056823671 .24955789874
D 1 1.00
1.09700000 1.0000000
D 1 1.00
0.31800000 1.0000000
F 1 1.00
0.76100000 1.0000000

The difference between them is the contraction coefficient of the second and third P shell.
Then which one should I use?

开发者这样回答
The contraction coeffs will be normalized inside psi4. Either is fine.

在psi4里，收缩系数会被归一化，二者都是可以的。
请问他是这个意思吗？非常感谢！

captain 发表于 2020-4-18 17:21
还想请教大神

例如Cl 的def2-TZVPD基组

顺序无所谓

sobereva 发表于 2020-4-18 13:57
应当写上1.0000000000
0.和.效果一样

明白了 谢谢大神！
看来Turbomole程序基组库的def系列基组的高斯格式有点小问题
还是BSE上的更准确

应当写上1.0000000000
0.和.效果一样

hebrewsnabla 发表于 2020-4-18 10:33
https://www.basissetexchange.org/basis/def2-tzvpp/format/gaussian94/?version=1&elements=55

自己到 ...

早就看过了，想请教大神再确认一下！

https://www.basissetexchange.org ... n=1&elements=55

自己到basisexchange上面看看不就知道了