From owner-chemistry@ccl.net Fri Jun  1 03:18:00 2018
From: "Marcel Swart marcel.swart^^icrea.cat" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL: DFT Popularity Poll 2018 open
Message-Id: <-53332-180601031532-28424-1395kTmPino6/RGYr0lDVg]*[server.ccl.net>
X-Original-From: "Marcel  Swart" <marcel.swart]^[icrea.cat>
Date: Fri, 1 Jun 2018 03:15:26 -0400


Sent to CCL by: "Marcel  Swart" [marcel.swart^icrea.cat]
Dear all,

the 2018 edition of the annual DFT Popularity Poll is open:
http://www.surveymoz.com/s/DFTPoll2018/

Since 2010 we have been organizing an annual online popularity poll for density functionals where we 
probe the preferences of the computational chemistry community for their preferred Density 
Functional Theory (DFT) functionals. It all started with a presentation by Matthias Bickelhaupt (Feb. 
2009) that showed the values of various chemical properties calculated using quite a number of 
different density functionals. Miquel Duran suggested, essentially, "averaging" a number of these 
values but with appropriate weightings applied that reflected how "good" the employed functionals 
were. Thus obtaining a "consensus" density functional result. This could then act as a measure of how 
well the computational chemistry community is doing if compared to state-of-the-art reference data. 

Full details of the poll can be found here:
http://www.marcelswart.eu/dft-poll/
including links to the results and news-item for the 2017 edition:
http://www.marcelswart.eu/dft-poll/2017.html#start

See below for the list of density functionals that are included in the 2018 edition.
If you think some functionals are missing, please send their names to marcel.swart^^^udg.edu
to be included as one of the 10 additional functionals to be included in Segona Divisi.

Marcel Swart
Matthias Bickelhaupt
Miquel Duran

In the Primera Divisi:
B2PLYP
B3LYP
B3LYP-D
B97-D
B97M-V
BP86
CAM-B3LYP
HSE
LC-wPBE
M06-2X
PBE
PBE-D
PBE0
(PBE1PBE)
PW91
PWPB96-D3
revPBE
TPSSh
wB97M-V
wB97X-D
wB97X-V

In the Segona Divisi:
Segona Divisi
B3PW91
BHandH
BLYP
DSD-BLYP
DSD-PBEP86
LC-PBE
LDA
M06
M06-L
OLYP
optB88-vdW
PW6B95
revTPSS
revTPSS-D
RPA
RPBE
S12g
SAOP
SCAN
SSB-D


From owner-chemistry@ccl.net Fri Jun  1 10:13:00 2018
From: "Jeya Vimalan jeyavimalan2k]|[gmail.com" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: Basis sets and ECP
Message-Id: <-53333-180601101151-27373-0T/10aKR91ITypyo7sFl7A ~~ server.ccl.net>
X-Original-From: Jeya Vimalan <jeyavimalan2k{:}gmail.com>
Content-Type: multipart/alternative; boundary="000000000000fe0287056d952942"
Date: Fri, 1 Jun 2018 07:11:45 -0700
MIME-Version: 1.0


Sent to CCL by: Jeya Vimalan [jeyavimalan2k~!~gmail.com]
--000000000000fe0287056d952942
Content-Type: text/plain; charset="UTF-8"

Dear all,
can anyone suggest me the best working ecp & basis sets for indium.
vimal

--000000000000fe0287056d952942
Content-Type: text/html; charset="UTF-8"

<div dir="ltr">Dear all,<div>can anyone suggest me the best working ecp &amp; basis sets for indium.</div><div>vimal</div></div>

--000000000000fe0287056d952942--


From owner-chemistry@ccl.net Fri Jun  1 10:47:00 2018
From: "Jan Jensen compchemhighlights,+,gmail.com" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL: Computational Chemistry Highlight: May issue
Message-Id: <-53334-180601035333-8815-u4B0PqQ2KRuTNKuZzGQVWQ:-:server.ccl.net>
X-Original-From: Jan Jensen <compchemhighlights-.-gmail.com>
Content-Type: multipart/alternative; boundary="00000000000011fa8d056d8fe199"
Date: Fri, 1 Jun 2018 09:53:26 +0200
MIME-Version: 1.0


Sent to CCL by: Jan Jensen [compchemhighlights:_:gmail.com]
--00000000000011fa8d056d8fe199
Content-Type: text/plain; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

The May issue of Computational Chemistry Highlights
<http://www.compchemhighlights.org/2018_05_01_archive.html> is out.


CCH is an overlay journal <http://en.wikipedia.org/wiki/Overlay_journal> th=
at
identifies the most important papers in computational and theoretical
chemistry published in the last 1-2 years. CCH is not affiliated with any
publisher: it is a free resource run by scientists for scientists. You can
read more about it here
<http://proteinsandwavefunctions.blogspot.com/2012/02/computational-chemist=
ry-highlights-new.html>
.


Table of content for this issue features contributions from Steven Bachrach
and Jan Jensen:


Reliable and Performant Identification of Low-Energy Conformers in the Gas
Phase and Water
<http://www.compchemhighlights.org/2018/05/reliable-and-performant-identifi=
cation.html>


An Exceptionally Close, Non-Bonded Hydrogen=E2=80=93Hydrogen Contact with S=
trong
Through-Space Spin=E2=80=93Spin Coupling
<http://www.compchemhighlights.org/2018/05/an-exceptionally-close-non-bonde=
d.html>


MD studies of simple pericyclic reactions
<http://www.compchemhighlights.org/2018/05/md-studies-of-simple-pericyclic.=
html>


Interested in contributing?  Read more here
<http://www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.html=
>


Interested in more? There are many ways to subscribe to CCH updates
<http://www.compchemhighlights.org/p/get-cch-updates.html>.

--00000000000011fa8d056d8fe199
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><p style=3D"margin:0px;color:rgb(0,0,0);font-family:Times;=
font-size:medium;font-variant-ligatures:normal">The May issue of=C2=A0<a hr=
ef=3D"http://www.compchemhighlights.org/2018_05_01_archive.html">Computatio=
nal Chemistry Highlights</a>=C2=A0is out.</p><p style=3D"margin:0px;color:r=
gb(0,0,0);font-family:Times;font-size:medium;font-variant-ligatures:normal"=
><br></p><p style=3D"margin:0px;color:rgb(0,0,0);font-family:Times;font-siz=
e:medium;font-variant-ligatures:normal">CCH is an=C2=A0<a href=3D"http://en=
.wikipedia.org/wiki/Overlay_journal">overlay journal</a>=C2=A0that identifi=
es the most important papers in computational and theoretical chemistry pub=
lished in the last 1-2 years. CCH is not affiliated with any publisher: it =
is a free resource run by scientists for scientists.=C2=A0<a href=3D"http:/=
/proteinsandwavefunctions.blogspot.com/2012/02/computational-chemistry-high=
lights-new.html">You can read more about it here</a>.</p><p style=3D"margin=
:0px;color:rgb(0,0,0);font-family:Times;font-size:medium;font-variant-ligat=
ures:normal"><br></p><p style=3D"margin:0px;color:rgb(0,0,0);font-family:Ti=
mes;font-size:medium;font-variant-ligatures:normal">Table of content for th=
is issue features contributions from Steven Bachrach and Jan Jensen:</p><p =
style=3D"margin:0px;color:rgb(0,0,0);font-family:Times;font-size:medium;fon=
t-variant-ligatures:normal"><br></p><p style=3D"margin:0px;color:rgb(0,0,0)=
;font-family:Times;font-size:medium;font-variant-ligatures:normal"><a href=
=3D"http://www.compchemhighlights.org/2018/05/reliable-and-performant-ident=
ification.html">Reliable and Performant Identification of Low-Energy Confor=
mers in the Gas Phase and Water</a></p><div style=3D"color:rgb(0,0,0);font-=
family:Times;font-size:medium;font-variant-ligatures:normal"><p style=3D"ma=
rgin:0px"><br></p><div><p style=3D"margin:0px"><a href=3D"http://www.compch=
emhighlights.org/2018/05/an-exceptionally-close-non-bonded.html">An Excepti=
onally Close, Non-Bonded Hydrogen=E2=80=93Hydrogen Contact with Strong Thro=
ugh-Space Spin=E2=80=93Spin Coupling</a></p></div><div><p style=3D"margin:0=
px"><br></p></div><div><p style=3D"margin:0px"><a href=3D"http://www.compch=
emhighlights.org/2018/05/md-studies-of-simple-pericyclic.html">MD studies o=
f simple pericyclic reactions</a></p><div><p style=3D"margin:0px"><br></p><=
p style=3D"margin:0px">Interested in contributing? =C2=A0<a href=3D"http://=
www.compchemhighlights.org/2017/04/new-cch-contributors-wanted.html">Read m=
ore here</a></p><div><p style=3D"margin:0px"><br></p><p style=3D"margin:0px=
">Interested in more?=C2=A0<a href=3D"http://www.compchemhighlights.org/p/g=
et-cch-updates.html">There are many ways to subscribe to CCH updates</a>.<s=
pan class=3D"sewk0ja4ipdxpqy"></span><span class=3D"sew8cfg5kfsocla"></span=
></p></div></div></div></div></div>

--00000000000011fa8d056d8fe199--


From owner-chemistry@ccl.net Fri Jun  1 12:30:01 2018
From: "Grant Hill grant.hill===sheffield.ac.uk" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL: Basis sets and ECP
Message-Id: <-53335-180601122848-14926-+kLRHPYrfJDI8PzOibj/hg!^!server.ccl.net>
X-Original-From: Grant Hill <grant.hill|sheffield.ac.uk>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
	charset=utf-8
Date: Fri, 1 Jun 2018 17:28:40 +0100
Mime-Version: 1.0 (Mac OS X Mail 11.2 \(3445.5.20\))


Sent to CCL by: Grant Hill [grant.hill(!)sheffield.ac.uk]
“best” is difficult to answer without more detail of what you are trying to achieve, but something like cc-pVTZ-PP or dhf-TZVP (both available via the EMSL basis set exchange, amongst other places) would seem like reasonable starting places. Both of these basis sets are matched to ECP28MDF.

Hope this helps,
Grant


> On 1 Jun 2018, at 15:11, Jeya Vimalan jeyavimalan2k]|[gmail.com <owner-chemistry-.-ccl.net> wrote:
> 
> Dear all,
> can anyone suggest me the best working ecp & basis sets for indium.
> vimal


From owner-chemistry@ccl.net Fri Jun  1 13:04:00 2018
From: "Pezhman Zarabadi Poor pzarabadip~~gmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: Basis sets and ECP
Message-Id: <-53336-180601120355-6555-RiklXtkj25aojqx8JE2btA|a|server.ccl.net>
X-Original-From: Pezhman Zarabadi Poor <pzarabadip#%#gmail.com>
Content-Type: multipart/alternative; boundary="000000000000b88488056d96bac0"
Date: Fri, 1 Jun 2018 18:03:48 +0200
MIME-Version: 1.0


Sent to CCL by: Pezhman Zarabadi Poor [pzarabadip/a\gmail.com]
--000000000000b88488056d96bac0
Content-Type: text/plain; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

Dear Vimal,

Just check the https://bse.pnl.gov/bse/portal where you can find your
answer.

My best,
Pezhman

On Fri, Jun 1, 2018 at 4:11 PM, Jeya Vimalan jeyavimalan2k]|[gmail.com <
owner-chemistry- -ccl.net> wrote:

> Dear all,
> can anyone suggest me the best working ecp & basis sets for indium.
> vimal
>



--=20

*Pezhman Zarabadi-Poor, PhD* Marie Sk=C5=82odowska-Curie / SoMoPro Postdoct=
oral
Fellow

CEITEC =E2=80=93 Central European Institute of Technology

Masaryk University

Kamenice 5 =E2=80=93 Bld. A4 =E2=80=93 Office 2.26

62500 Brno =E2=80=93 Czech Republic


Google Scholar Profile
<https://scholar.google.com/citations?user=3DrAe2VNwAAAAJ&hl=3Den>

--000000000000b88488056d96bac0
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr">Dear Vimal,=C2=A0<div><br></div><div>Just check the=C2=A0<=
a href=3D"https://bse.pnl.gov/bse/portal">https://bse.pnl.gov/bse/portal</a=
> where you can find your answer.=C2=A0</div><div><br></div><div>My best,</=
div><div>Pezhman=C2=A0</div></div><div class=3D"gmail_extra"><br><div class=
=3D"gmail_quote">On Fri, Jun 1, 2018 at 4:11 PM, Jeya Vimalan jeyavimalan2k=
]|[<a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a href=
=3D"mailto:owner-chemistry- -ccl.net" target=3D"_blank">owner-chemistry- -ccl.n=
et</a>&gt;</span> wrote:<br><blockquote class=3D"gmail_quote" style=3D"marg=
in:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir=3D"ltr"=
>Dear all,<div>can anyone suggest me the best working ecp &amp; basis sets =
for indium.</div><div>vimal</div></div>
</blockquote></div><br><br clear=3D"all"><div><br></div>-- <br><div class=
=3D"gmail_signature" data-smartmail=3D"gmail_signature"><div dir=3D"ltr"><d=
iv><div dir=3D"ltr"><div><div dir=3D"ltr"><p>


=09
=09
=09
=09


</p>


=09
=09
=09
=09


<h3><font color=3D"#000000"><font style=3D"font-size:11pt" size=3D"2"><span=
 style=3D"text-decoration:none"><b>Pezhman
Zarabadi-Poor, PhD</b></span></font></font></h3>
<h3 style=3D"line-height:100%"><font style=3D"font-size:10pt" size=3D"2"><f=
ont color=3D"#000000"><span style=3D"text-decoration:none"><span style=3D"f=
ont-weight:normal">Marie
Sk=C5=82odowska-Curie / </span></span></font><font color=3D"#000000"><span =
style=3D"text-decoration:none"><span style=3D"font-weight:normal">SoMoPro
Postdoctoral Fellow</span></span></font></font></h3>
<p style=3D"line-height:100%"><font style=3D"font-size:10pt" size=3D"2"><fo=
nt color=3D"#000000"><span style=3D"text-decoration:none"><span style=3D"fo=
nt-weight:normal">CEITEC
=E2=80=93 Central European Institute of Technology </span></span></font></f=
ont>
</p>
<p style=3D"line-height:100%"><font style=3D"font-size:10pt" size=3D"2"><fo=
nt color=3D"#000000"><span style=3D"text-decoration:none"><span style=3D"fo=
nt-weight:normal">Masaryk
University</span></span></font></font></p>
<p style=3D"line-height:100%"><font style=3D"font-size:10pt" size=3D"2"><fo=
nt color=3D"#000000"><span style=3D"text-decoration:none"><span style=3D"fo=
nt-weight:normal">Kamenice 5 =E2=80=93 Bld. A4 =E2=80=93 Office 2.26</span>=
</span></font></font></p>
<p style=3D"line-height:100%"><font style=3D"font-size:10pt" size=3D"2"><fo=
nt color=3D"#000000"><span style=3D"text-decoration:none"><span style=3D"fo=
nt-weight:normal">62500
Brno =E2=80=93 Czech Republic </span></span></font></font>
</p>
<p style=3D"margin-bottom:0in;line-height:100%"><br>

</p><a href=3D"https://scholar.google.com/citations?user=3DrAe2VNwAAAAJ&amp=
;hl=3Den" target=3D"_blank">Google Scholar Profile</a> </div></div></div></=
div></div></div>
</div>

--000000000000b88488056d96bac0--


From owner-chemistry@ccl.net Fri Jun  1 13:39:00 2018
From: "Detlev Conrad Mielczarek detlevcm^^^googlemail.com" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL: Basis sets and ECP
Message-Id: <-53337-180601121053-9885-9iQ6bxCvAiUmby904AEr1w~~server.ccl.net>
X-Original-From: Detlev Conrad Mielczarek <detlevcm(0)googlemail.com>
Content-Transfer-Encoding: base64
Content-Type: text/html; charset=utf-8
Date: Fri, 01 Jun 2018 18:10:44 +0200
MIME-Version: 1.0


Sent to CCL by: Detlev Conrad Mielczarek [detlevcm(0)googlemail.com]
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aXY+CjwhLS1lbmQgb2YgX29yaWdpbmFsQ29udGVudCAtLT48L2Rpdj48L2JvZHk+PC9odG1sPg==


From owner-chemistry@ccl.net Fri Jun  1 14:14:00 2018
From: "Mohamed Imran PK imranpkm]|[gmail.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: Basis sets and ECP
Message-Id: <-53338-180601134319-22644-9YFt8eIIbd3XL1X0y7xicA^^^server.ccl.net>
X-Original-From: Mohamed Imran PK <imranpkm**gmail.com>
Content-Type: multipart/alternative; boundary="000000000000361bf2056d981e5b"
Date: Fri, 1 Jun 2018 23:13:12 +0530
MIME-Version: 1.0


Sent to CCL by: Mohamed Imran PK [imranpkm^_^gmail.com]
--000000000000361bf2056d981e5b
Content-Type: text/plain; charset="UTF-8"

You can get it here

https://bse.pnl.gov/bse/portal



On Fri, Jun 1, 2018 at 7:41 PM, Jeya Vimalan jeyavimalan2k]|[gmail.com <
owner-chemistry[]ccl.net> wrote:

> Dear all,
> can anyone suggest me the best working ecp & basis sets for indium.
> vimal
>



-- 
There are only atoms and space, the rest is opinion.

--000000000000361bf2056d981e5b
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr">You can get it here<div><br></div><div><a href=3D"https://=
bse.pnl.gov/bse/portal">https://bse.pnl.gov/bse/portal</a><br></div><div><b=
r></div><div><br></div></div><div class=3D"gmail_extra"><br><div class=3D"g=
mail_quote">On Fri, Jun 1, 2018 at 7:41 PM, Jeya Vimalan jeyavimalan2k]|[<a=
 href=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"m=
ailto:owner-chemistry[]ccl.net" target=3D"_blank">owner-chemistry[]ccl.net</a=
>&gt;</span> wrote:<br><blockquote class=3D"gmail_quote" style=3D"margin:0 =
0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir=3D"ltr">Dear=
 all,<div>can anyone suggest me the best working ecp &amp; basis sets for i=
ndium.</div><div>vimal</div></div>
</blockquote></div><br><br clear=3D"all"><div><br></div>-- <br><div class=
=3D"gmail_signature" data-smartmail=3D"gmail_signature">There are only atom=
s and space, the rest is opinion.</div>
</div>

--000000000000361bf2056d981e5b--


From owner-chemistry@ccl.net Fri Jun  1 15:48:01 2018
From: "Jim Kress jimkress35^^^gmail.com" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: Basis sets and ECP
Message-Id: <-53339-180601113713-4726-opXYHdAC9/cnXQr+42wzcA+/-server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35*gmail.com>
Content-Language: en-us
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_0129_01D3F99C.DBF57F70"
Date: Fri, 1 Jun 2018 11:37:01 -0400
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [jimkress35:+:gmail.com]
This is a multipart message in MIME format.

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	charset="utf-8"
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Look here:

https://bse.pnl.gov/bse/portal

=20

to start.

=20

Jim Kress

=20

> From: owner-chemistry+jimkress35=3D=3Dgmail.com^ccl.net =
<owner-chemistry+jimkress35=3D=3Dgmail.com^ccl.net> On Behalf Of Jeya =
Vimalan jeyavimalan2k]|[gmail.com
Sent: Friday, June 01, 2018 10:12 AM
To: Kress, Jim  <jimkress35^gmail.com>
Subject: CCL: Basis sets and ECP

=20

Dear all,

can anyone suggest me the best working ecp & basis sets for indium.

vimal


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	charset="utf-8"
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<html xmlns:v=3D"urn:schemas-microsoft-com:vml" =
xmlns:o=3D"urn:schemas-microsoft-com:office:office" =
xmlns:w=3D"urn:schemas-microsoft-com:office:word" =
xmlns:m=3D"http://schemas.microsoft.com/office/2004/12/omml" =
xmlns=3D"http://www.w3.org/TR/REC-html40"><head><meta =
http-equiv=3DContent-Type content=3D"text/html; charset=3Dutf-8"><meta =
name=3DGenerator content=3D"Microsoft Word 15 (filtered =
medium)"><style><!--
/* Font Definitions */
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	{font-family:"Cambria Math";
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</o:shapelayout></xml><![endif]--></head><body lang=3DEN-US =
link=3D"#0563C1" vlink=3D"#954F72"><div class=3DWordSection1><p =
class=3DMsoNormal>Look here:<br><br><a =
href=3D"https://bse.pnl.gov/bse/portal">https://bse.pnl.gov/bse/portal</a=
><o:p></o:p></p><p class=3DMsoNormal><o:p>&nbsp;</o:p></p><p =
class=3DMsoNormal>to start.<o:p></o:p></p><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p><p class=3DMsoNormal>Jim =
Kress<o:p></o:p></p><p class=3DMsoNormal><o:p>&nbsp;</o:p></p><p =
class=3DMsoNormal><b>From:</b> =
owner-chemistry+jimkress35=3D=3Dgmail.com^ccl.net =
&lt;owner-chemistry+jimkress35=3D=3Dgmail.com^ccl.net&gt; <b>On Behalf =
Of </b>Jeya Vimalan jeyavimalan2k]|[gmail.com<br><b>Sent:</b> Friday, =
June 01, 2018 10:12 AM<br><b>To:</b> Kress, Jim  =
&lt;jimkress35^gmail.com&gt;<br><b>Subject:</b> CCL: Basis sets and =
ECP<o:p></o:p></p><p class=3DMsoNormal><o:p>&nbsp;</o:p></p><div><p =
class=3DMsoNormal>Dear all,<o:p></o:p></p><div><p class=3DMsoNormal>can =
anyone suggest me the best working ecp &amp; basis sets for =
indium.<o:p></o:p></p></div><div><p =
class=3DMsoNormal>vimal<o:p></o:p></p></div></div></div></body></html>
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