From owner-chemistry {*at*} ccl.net Wed Oct 18 06:29:01 2023
From: "Susi Lehtola susi.lehtola _ alumni.helsinki.fi" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: ORCA BASIS SET QUEARY
Message-Id: <-55026-231018061512-25308-RsQFORquPNb7LY23yMSgng#,#server.ccl.net>
X-Original-From: Susi Lehtola <susi.lehtola : alumni.helsinki.fi>
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Date: Wed, 18 Oct 2023 13:14:55 +0300
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Sent to CCL by: Susi Lehtola [susi.lehtola~!~alumni.helsinki.fi]
On 10/18/23 10:33, POONAM SANDIP PARKAR poonamparkar72:+:gmail.com wrote:
> 
> Sent to CCL by: "POONAM SANDIP PARKAR" [poonamparkar72||gmail.com]
> I want to give different basis sets for different atoms in my calculation. I 
> have tried one example of one system having carbon and titanium atoms. I have 
> tried his example with different inputs as follows but every time I get an 
> incorrect energy value. Please help me in this regard. The actual energy 
> value is about -887.30 which is verified by Gaussian software but using the 
> following inputs I am getting a value in the range of -95.3.
> Input 1:
> ! wB97X-D3 opt 6-311++g(d,p) Freq

There is no 6-311++G(d,p) basis for transition metals. Let sleeping dogs lie.
Use a modern basis set like def2-SVP or def2-TZVP which covers the whole
periodic table, instead.
-- 
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Mr. Susi Lehtola, PhD             Academy of Finland research fellow
susi.lehtola*o*helsinki.fi          Associate professor, computational chemistry
http://susilehtola.github.io/     University of Helsinki, Finland
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Susi Lehtola, FT                  akatemiatutkija
susi.lehtola*o*helsinki.fi          dosentti, laskennallinen kemia
http://susilehtola.github.io/     Helsingin yliopisto
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