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标题: Question about full-electrons basis set for ruthenium, iridium and rhodium [打印本页]

作者
Author: aitouna 时间: 2020-12-29 05:28
标题: Question about full-electrons basis set for ruthenium, iridium and rhodium
Dear all, HelloI would like to apply a full-electrons basis set to a complex containing Ruthenium, iridium and rhodium, how can I apply it ? Where I can find it ?

My sincere appreciation,

作者
Author: sobereva 时间: 2020-12-29 06:34
I listed a lot of full-electron basis set in the following article
在赝势下做波函数分析的一些说明
http://sobereva.com/156

You can use e.g. SARC, cc-pVnZ-DK, Sapporo-DKH3, UGBS, x2c- series, Hirao, Jorge, RPF-4Z. They can be obtained from different ways

作者
Author: aitouna 时间: 2021-1-23 21:39
本帖最后由 aitouna 于 2021-1-23 21:46 编辑

sobereva Posted on 2020-12-29 06:34
I listed a lot of full-electron basis set in the following article
Some instructions for wave function analysis under pseudopotential
...

Dear Professor Tian LU,
Thank you very much for your help, I greatly appreciate it, and I would like to know what's the most suitable basis set to use with B3LYP functional? and I'm a little confused about DKH, is it a method, or a basis set ?

作者
Author: sobereva 时间: 2021-1-24 04:56

aitouna 发表于 2021-1-23 21:39
Dear Professor Tian LU,
Thank you very much for your help, I greatly appreciate it, and I would ...

There is no direct relationship between basis set and DFT functional.
DKH is a popular relativistic Hamiltonian, if you need to consider relativistic effect using all-electron basis set, you have to employ a relativistic Hamiltonian. For example, B3LYP/SARC in combination with DKH Hamiltonian. Other known relativistic Hamiltonians include ZORA, X2C, IOTC, RESC, NESC...

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