From owner-chemistry@ccl.net Wed Jan 23 15:40:01 2019 From: "Peter Kraus peter.kraus_-_geeksonbikes.net" To: CCL Subject: CCL:G: All electron basis set for H2Te Message-Id: <-53597-190123124838-30798-ACTEdPKIE+sjYWLuH8VZ6A[#]server.ccl.net> X-Original-From: Peter Kraus Content-Type: multipart/alternative; boundary="000000000000b58fab058023b316" Date: Wed, 23 Jan 2019 18:47:27 +0100 MIME-Version: 1.0 Sent to CCL by: Peter Kraus [peter.kraus++geeksonbikes.net] --000000000000b58fab058023b316 Content-Type: text/plain; charset="UTF-8" Dear Mo, I completely agree with the analysis of Susi Lehtola. My colleagues and I have used [1] the default Stuttgart-Dresden basis set (SDD in Gaussian) with some success. There are few other basis sets to choose from at the Stuttgart-Cologne website [2], with parametrizations up to aug-cc-pv5z (the basis sets at the basis set exchange should be the same ones). Personally, I'd stick to those, or use the def2 family. With such heavy elements, relativistic effects are non-negligible: the Te-O bond length in our work was affected by 34 mA, so you really don't want to use all electron basis sets, unless you know what you're doing. As for the comments on the method, I don't want to start a flame war, but there is nothing terribly wrong with B3LYP when all one needs are geometries of rigid molecules. That being said, please, use at least the dispersion corrected version (B3LYP-D3BJ). If those four systems are all you want to calculate, I'd recommend the double hybrids (B2PLYP-D3BJ or DSDPBEP86 using Gaussian syntax). Hope that helps, Peter [1] Herbers et al., Blurring out hydrogen: the dynamical structure of teflic acid, J. Chem. Phys 148 (2018) 194307; http://dx.doi.org/10.1063/1.5027487 [2] http://www.tc.uni-koeln.de/PP/clickpse.en.html On Mon, 21 Jan 2019 at 16:02, Mo Fateh mo.fateh+/-yahoo.com < owner-chemistry-#-ccl.net> wrote: > > Sent to CCL by: "Mo Fateh" [mo.fateh]_[yahoo.com] > Dear CCL Subscribers, > > I am going to do geometry optimization for H2O, H2S, H2Se, and H2Te using > Gaussian 09. What is the suitable All electron basis set for optimization > with B3LYP? > > I have checked the Gaussian website and found that the following bais sets > are suitable: > > 1- DGDZVP basis set > 2- QZVPand Def2 > 3- UGBS basis set > > Which is one you recommended? and Why? Please suggest any other suitable > basis set > > Mo Fateh> > > -- Sent from your iPhone. No, really. --000000000000b58fab058023b316 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Mo,

I completely agree with the analysis = of Susi Lehtola.=C2=A0

My colleagues and I have used [1] the default Stuttgart-Dresden basis set (SD= D=20 in Gaussian) with some success. There are few other basis sets to choose from at the Stuttgart-Cologne website [2], with parametrizations up to=20 aug-cc-pv5z (the basis sets at the basis set exchange should be the same on= es). Personally, I'd stick to those, or use the def2 family.=20 With such heavy elements, relativistic effects are non-negligible: the=20 Te-O bond length in our work was affected by 34 mA, so you really don't= =20 want to use all electron basis sets, unless you know what you're doing.=

As for the comments on the method, I don't want to start a flame war, but= =20 there is nothing terribly wrong with B3LYP when all one needs are=20 geometries of rigid molecules. That being said, please, use at least the dispersion corrected version (B3LYP-D3BJ). If those four systems are=20 all you want to calculate, I'd recommend the double hybrids (B2PLYP-D3B= J or DSDPBEP86 using Gaussian syntax).
Hope that he= lps,

Peter

[1] Herbers et al., Blurring out hydrogen: the dynamical s= tructure of teflic acid, J. Chem. Phys 148 (2018) 194307;=C2=A0http://dx.doi.org/10.1063/1.5027487
= [2]=C2=A0http= ://www.tc.uni-koeln.de/PP/clickpse.en.html

On M= on, 21 Jan 2019 at 16:02, Mo Fateh mo.fateh+/-= yahoo.com <owner-chemistr= y-#-ccl.net> wrote:

Sent to CCL by: "Mo=C2=A0 Fateh" [mo.fateh]_[yahoo.com]
Dear CCL Subscribers,

I am going to do geometry optimization for H2O, H2S, H2Se, and H2Te using <= br> Gaussian 09. What is the suitable All electron basis set for optimization <= br> with B3LYP?

I have checked the Gaussian website and found that the following bais sets =
are suitable:

1- DGDZVP basis set
2- QZVPand Def2=C2=A0
3- UGBS basis set

Which is one you recommended? and Why? Please suggest any other suitable basis set

Mo Fateh



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Sent from your iPhone. No, really.
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