CCL:G: ORCA BASIS SET QUEARY

 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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