From owner-chemistry@ccl.net Sun Jul 22 23:23:00 2018
From: "Lars Goerigk lars.goerigk:-:unimelb.edu.au" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: PBE for inorganic chemistry
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X-Original-From: Lars Goerigk <lars.goerigk^unimelb.edu.au>
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Sent to CCL by: Lars Goerigk [lars.goerigk%%unimelb.edu.au]
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Hi Grigory,

the big problem of having a zoo of DFT approximations is that it=92s hard t=
o follow the literature for some and that many users therefore rely on popu=
lar approaches. B3LYP and PBE are definitely two examples of the latter str=
ategy.
While the aforementioned =93Chemist=92s guide to DFT" is definitely a must-=
read for people new to the field, the applications in the second half of th=
at book are based on what people knew in the early 2000s. A lot has changed=
 since then and a lot of progress has been made.

I therefore recommend these two papers from last year that can be considere=
d as some of the largest DFT benchmark studies conducted for thermochemistr=
y, kinetics and noncovalent interactions. I suggest to use them for guidanc=
e.

1) Mol. Phys. 2017, 115, 2315. (Open Access)
2) Phys. Chem. Chem. Phys. 2017, 19, 32184 (Open Access)

In a nutshell, there is no reason why PBE or B3LYP should be used in routin=
e thermochemistry applications any more. If possible, double hybrids should=
 be used and if that is not feasible, any of the hybrids recommended in the=
 aforementioned papers. The story may be a bit different for transition met=
al complexes, but overall the above recommendations could be used as a star=
ting point in my opinion. Regarding double hybrids, most programs have effi=
cient implementations of the resolution-of-the-identity MP2, and we run dou=
ble hybrid applications routinely with large basis sets (usually QZ) and sy=
stems with up to 50-80 atoms without any real problems. Some double hybrids=
 even scale N^4 is a Laplace transform algorithm is used.

It is also important to use approaches that properly describe London disper=
sion (even for geometries, reaction energies etc.), and I recommend DFT-D3(=
BJ) or any of VV10-type van-der-Waals variants (sometimes called DFT-NL, so=
metimes used with the suffix =93-V=94 as in Head-Gordon=92s B97M-V etc.).
Note that despite popular belief, dispersion corrections should also be use=
d for Minnesota functionals (both for equilibrium and non-equilibrium struc=
tures):

3) J. Phys. Chem. Lett. 2015, 6, 3891.
4) J. Chem. Theory Comput. 2016, 12, 4303.
5) Ref. 2 from above

Finally, do not fall into the B3LYP/6-31G* =93trap" as many DFT users still=
 do in joint experimental-computational collaborations:
6) J. Org. Chem. 2012, 77, 10824.

I hope this helped.

Cheers,
Lars

Dr Lars Goerigk | Lecturer
Melbourne Centre for Theoretical & Computational Chemistry
School of Chemistry | The University of Melbourne
Victoria 3010 | Australia
Website: http://goerigk.chemistry.unimelb.edu.au<http://goerigk.chemistry.u=
nimelb.edu.au/>
Follow me on Twitter: https://twitter.com/lgoer_compchem



On 18 Jul 2018, at 3:51 am, Grigoriy Zhurko reg_zhurko.=-=.chemcraftprog.com<=
http://chemcraftprog.com> <owner-chemistry=-=ccl.net<mailto:owner-chemistry=-=c=
cl.net>> wrote:


Sent to CCL by: Grigoriy Zhurko [reg_zhurko**chemcraftprog.com<http://chemc=
raftprog.com>]
I have heard that the PBE functional is often appropriate for inorganic che=
mistry, while the B3LYP one is usually better for organic chemistry. Can yo=
u help me find publications, in which the advantages of PBE for computing i=
norganic molecules is described (for citing)?

Grigoriy Zhurko
https://chemcraftprog.com/<https://chemcraftprog.com/>



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<html>
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3DWindows-1=
252">
</head>
<body style=3D"word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-lin=
e-break: after-white-space;">
<span style=3D"font-size: 14px;">Hi Grigory,</span>
<div><span style=3D"font-size: 14px;"><br>
</span></div>
<div><span style=3D"font-size: 14px;">the big problem of having a zoo of DF=
T approximations is that it=92s hard to follow the literature for some and =
that many users therefore rely on popular approaches. B3LYP and PBE are def=
initely two examples of the latter strategy.</span></div>
<div><span style=3D"font-size: 14px;">While the aforementioned =93Chemist=
=92s guide to DFT&quot; is definitely a must-read for people new to the fie=
ld, the applications in the second&nbsp;half of that book are based on what=
 people knew in the early 2000s. A lot has changed
 since then and a lot of progress has been made.</span></div>
<div><span style=3D"font-size: 14px;"><br>
</span></div>
<div><span style=3D"font-size: 14px;">I therefore recommend these two paper=
s from last year that can be considered as some of the largest DFT benchmar=
k studies conducted for thermochemistry, kinetics and noncovalent interacti=
ons. I suggest to use them for guidance.</span></div>
<div><span style=3D"font-size: 14px;"><br>
</span></div>
<div><span style=3D"font-size: 14px;">1)&nbsp;<i>Mol. Phys.</i>&nbsp;<b>201=
7</b>, <i>115</i>, 2315. (Open Access)</span></div>
<div><span style=3D"font-size: 14px;">2) <span style=3D"font-style: italic;=
">Phys. Chem. Chem. Phys.&nbsp;</span><b>2017</b>,
<i>19</i>, 32184 (Open Access)</span></div>
<div><span style=3D"font-size: 14px;"><br>
</span></div>
<div><span style=3D"font-size: 14px;">In a nutshell, there is no reason why=
 PBE or B3LYP should be used in routine thermochemistry applications any mo=
re. If possible, double hybrids should be used and if that is not feasible,=
 any of the hybrids recommended in
 the aforementioned papers.&nbsp;The story may be a bit different for trans=
ition metal complexes, but overall the above recommendations could be used =
as a starting point in my opinion. Regarding double hybrids, most programs =
have efficient implementations of the
 resolution-of-the-identity MP2, and we run double hybrid applications&nbsp=
;routinely with large&nbsp;basis sets (usually QZ) and&nbsp;systems with up=
 to 50-80 atoms&nbsp;without any real problems. Some double hybrids even sc=
ale N^4 is a Laplace transform&nbsp;algorithm is used.</span></div>
<div><span style=3D"font-size: 14px;"><br>
</span></div>
<div><span style=3D"font-size: 14px;">It is also important to use approache=
s that properly describe London dispersion (even for geometries, reaction e=
nergies etc.), and I recommend DFT-D3(BJ) or any of VV10-type van-der-Waals=
 variants (sometimes called DFT-NL,
 sometimes used with the suffix =93-V=94 as in Head-Gordon=92s B97M-V etc.)=
.</span></div>
<div><span style=3D"font-size: 14px;">Note that despite popular belief, dis=
persion corrections should also be used for Minnesota functionals (both for=
 equilibrium and non-equilibrium structures):</span></div>
<div><span style=3D"font-size: 14px;"><br>
</span></div>
<div><span style=3D"font-size: 14px;">3)&nbsp;<i>J. Phys. Chem. Lett.</i>&n=
bsp;<b>2015</b>, <i>
6</i>, 3891.&nbsp;</span></div>
<div><span style=3D"font-size: 14px;">4)&nbsp;<i>J. Chem. Theory Comput.</i=
>&nbsp;<b>2016</b>,
<i>12</i>, 4303.</span></div>
<div><span style=3D"font-size: 14px;">5) Ref. 2 from above</span></div>
<div><span style=3D"font-size: 14px;"><br>
</span></div>
<div><span style=3D"font-size: 14px;">Finally, do not fall&nbsp;into the B3=
LYP/6-31G*&nbsp;=93trap&quot; as many DFT users still do in joint experimen=
tal-computational collaborations:</span></div>
<div><span style=3D"font-size: 14px;">6)&nbsp;<em>J. Org. Chem.</em>&nbsp;<=
strong>2012</strong>,
<em>77</em>, 10824.</span></div>
<div><br>
</div>
<div>
<div apple-content-edited=3D"true">
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al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w=
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space;">
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al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w=
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space;">
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al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w=
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space;">
<div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t=
ext-align: start; text-indent: 0px; text-transform: none; white-space: norm=
al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w=
rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-=
space;">
<div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t=
ext-align: start; text-indent: 0px; text-transform: none; white-space: norm=
al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w=
rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-=
space;">
<div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t=
ext-align: start; text-indent: 0px; text-transform: none; white-space: norm=
al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w=
rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-=
space;">
<div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t=
ext-align: start; text-indent: 0px; text-transform: none; white-space: norm=
al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w=
rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-=
space;">
<div style=3D"color: rgb(0, 0, 0); font-style: normal; font-variant: normal=
; font-weight: normal; letter-spacing: normal; line-height: normal; orphans=
: auto; text-align: start; text-indent: 0px; text-transform: none; white-sp=
ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p=
x;">
<span style=3D"font-size: 14px;">I hope this helped.</span></div>
<div style=3D"color: rgb(0, 0, 0); font-style: normal; font-variant: normal=
; font-weight: normal; letter-spacing: normal; line-height: normal; orphans=
: auto; text-align: start; text-indent: 0px; text-transform: none; white-sp=
ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p=
x;">
<span style=3D"font-size: 14px;"><br>
</span></div>
<div style=3D"color: rgb(0, 0, 0); font-style: normal; font-variant: normal=
; font-weight: normal; letter-spacing: normal; line-height: normal; orphans=
: auto; text-align: start; text-indent: 0px; text-transform: none; white-sp=
ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p=
x;">
<span style=3D"font-size: 14px;">Cheers,</span></div>
<div style=3D"color: rgb(0, 0, 0); font-style: normal; font-variant: normal=
; font-weight: normal; letter-spacing: normal; line-height: normal; orphans=
: auto; text-align: start; text-indent: 0px; text-transform: none; white-sp=
ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p=
x;">
<span style=3D"font-size: 14px;">Lars</span><br class=3D"Apple-interchange-=
newline">
<br>
</div>
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x;">
<span style=3D"font-size: 14px;"><b>Dr L</b></span><span style=3D"font-size=
: 14px;"><b>ars Goerigk&nbsp;</b>|</span>&nbsp;<span style=3D"font-size: 14=
px;">Lecturer&nbsp;</span></div>
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Melbourne Centre for Theoretical & Computational Chemistry</div>
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School of Chemistry | The University&nbsp;of Melbourne</div>
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<i>Website:&nbsp;</i><a href=3D"http://goerigk.chemistry.unimelb.edu.au/">h=
ttp://goerigk.chemistry.unimelb.edu.au</a></div>
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space;">
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<div>On 18 Jul 2018, at 3:51 am, Grigoriy Zhurko reg_zhurko.=-=.<a href=3D"ht=
tp://chemcraftprog.com">chemcraftprog.com</a> &lt;<a href=3D"mailto:owner-c=
hemistry=-=ccl.net">owner-chemistry=-=ccl.net</a>&gt; wrote:</div>
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Sent to CCL by: Grigoriy Zhurko [reg_zhurko**<a href=3D"http://chemcraftpro=
g.com">chemcraftprog.com</a>]<br>
I have heard that the PBE functional is often appropriate for inorganic che=
mistry, while the B3LYP one is usually better for organic chemistry. Can yo=
u help me find publications, in which the advantages of PBE for computing i=
norganic molecules is described
 (for citing)?<br>
<br>
Grigoriy Zhurko<br>
<a href=3D"https://chemcraftprog.com/">https://chemcraftprog.com/</a><br>
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