Problem concerning ELF analysis of a transition metal complexe

zako · 发表于 Post on 2020-12-16 20:32:26

Recently, I faced a problem concerning the ELF analysis of a ruthenium complexe, the calculation won't run. The wfn file size is 6.95 MB.I need your help.

C4.zip (2.08 MB, 下载次数 Times of downloads: 4)

liyuanhe211 · 发表于 Post on 2020-12-16 22:59:43

Runs OK with Multiwfn 3.7.

sobereva · 发表于 Post on 2020-12-16 23:03:05

When you find a problem in Multiwfn, please first update to the lastest version of Multiwfn on the Multiwfn website. If it still doesn't work, please show more detailed information, including the operation system and all commands you inputted in Multiwfn. It is best to also upload screenshot when Multiwfn shows error or crashes.

zako · 发表于 Post on 2020-12-17 03:00:23

Dear liyuanhe211 and Sobereva,
Thank you very much for you help, finally,the calculation run normally in multiwfn 3.8.

liyuanhe211 · 发表于 Post on 2020-12-18 02:54:59

zako 发表于 2020-12-17 03:00
Dear liyuanhe211 and Sobereva,
Thank you very much for you help, finally,the calculation run normal ...

Please use the "reply（回复）" button to reply, otherwise, I will not get notifications about your reply.

zako · 发表于 Post on 2020-12-23 19:42:28

Thank you very much,
if i don't want to applicate the Effective Core Potentials on Heavy Atoms in purpose to save time of calculation, is that has an effect on the ELF analysis ?

sobereva · 发表于 Post on 2021-1-2 20:33:00

zako 发表于 2020-12-23 19:42
Thank you very much,
if i don't want to applicate the Effective Core Potentials on Heavy Atoms in p ...

The wavefunction generated using all-electron basis set and using ECP are all supported by Multiwfn.

zako · 发表于 Post on 2021-1-3 02:07:12

本帖最后由 zako 于 2021-1-3 02:10 编辑

Dear Professor sobereva,
Thank you very much for your assistance and your valuable answers, I greatly appreciate it.
Please Professor forgive me for asking so many questions, but I would like to know about the charge of the metal atom in wfn file, if I want to initiate the calculation with ECP or without ECP using Multiwfn, because in case of using ECP the charge of metal atom in wfn is equal to valence electrons according to http://aim.tkgristmill.com/faqs.html, but when I generate my wfn file I found the charge equal the atomic number of the metal, so i'm too confused. I would like to know the charge of a metal in wfn file in case when using the ECP and all electrons basis set.

sobereva · 发表于 Post on 2021-1-3 10:50:29

zako 发表于 2021-1-3 02:07
Dear Professor sobereva,
Thank you very much for your assistance and your valuable answers, I great ...

Please upload your input file for generating this .wfn file in the case of using ECP, I will check.

zako · 发表于 Post on 2021-1-3 17:04:34

That's my input file

C9.gjf (4.67 KB, 下载次数 Times of downloads: 5)

zako · 发表于 Post on 2021-1-12 20:22:58

sobereva 发表于 2021-1-3 10:50
Please upload your input file for generating this .wfn file in the case of using ECP, I will check ...

Dear Pr. Sobereva,
Could you please take a look into my file, because i'm very confused.

sobereva · 发表于 Post on 2021-1-13 07:41:20

zako 发表于 2021-1-12 20:22
Dear Pr. Sobereva,
Could you please take a look into my file, because i'm very confused.

You didn't employ pseudopotential at all. You should use "genecp" instead of "gen"

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[波函数分析求助] Problem concerning ELF analysis of a transition metal complexe

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