Can DALTON easily optimize geometries of an organometallic compound?

Find answers or ask questions regarding Dalton calculations.
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xiongyan21
Posts: 300
Joined: 24 Sep 2014, 08:36
First name(s): yan
Last name(s): xiong
Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Can DALTON easily optimize geometries of an organometallic compound?

Post by xiongyan21 » 01 Nov 2020, 13:20

Although I haven't tried, perhaps the geometry of an organometallic compound is difficult to be optimized.

I think some compounds like this is useful for the syntheses of pesticides.

Any suggestions or tips?

Very Best Regards!

xiongyan21
Posts: 300
Joined: 24 Sep 2014, 08:36
First name(s): yan
Last name(s): xiong
Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: Can DALTON easily optimize geometries of an organometallic compound?

Post by xiongyan21 » 13 Nov 2020, 05:38

Actually, I will not calculate it, because this is irrelavent to our theoretical research of pesticides.

Very Best regards!

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