From owner-chemistry@ccl.net Thu Jul 12 11:43:01 2018
From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor|fluor.quimica.uniovi.es" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: get electrostatic potential at atoms and molecular polarizability
Message-Id: <-53394-180712040744-19577-ZwLwkEEX84pIn/wNYsdY1A .. server.ccl.net>
X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal <victor()fluor.quimica.uniovi.es>
Content-Disposition: inline
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=iso-8859-1
Date: Thu, 12 Jul 2018 10:07:26 +0200
MIME-Version: 1.0


Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor|,|fluor.quimica.uniovi.es]
* Jorge Iulek iulek++uepg.br <owner-chemistry : ccl.net> [2018-07-11 22:01:39 -0300]:
> 
> Sent to CCL by: Jorge Iulek [iulek[a]uepg.br]
> Dear all,
> 
> 
>     This discussion list is really great. Many experts taking their time to
> deliver their warnings, to solve my problem. I add to my acknowledgments Dr.
> Cabal, Visvaldas, Shusterman and Huebner.

Jorge,

Being from Brasil probablly you know already, but let me use your excuse
to let others ñnow which is the spaniards tradition relative toour
names:

I am Víctor Luaña Cabal, that means both Luaña and Cabal are my family
names and Víctor my surname. I am from northern spain, a place where
people love treating each other on quite plain terms: similarly to the
swedish is their crime literature describes rightly their uses.

If someone I know calls me Dr. Luaña I expect trouble. I always teach my
students on the very first day: please, call me Víctor. If someone
calls me Dr. Cabal that is an almost sure sign it comes from a predatory
journal or meeting. I tend to hate such kind of "invitations". I guess
we all have received many lately. I even answered positively to one of
such calls out of curiosity, so I know real details on how it
works this modern curse.

So, coming back to the spaniard names: Dr. Luaña would be a correct
albeit quite formal treatment. Dr. Luaña Cabal would be too. Víctor is
most right for me, and any other formula is extrange or directly wrong.

Many spaniards use a hyphen to join their family names: Luaña-Cabal,
to remove trouble from foreigners, but my Luaña is quite unusual (even
in spain) so I decided to keep only my first family name.

The road that goes from Miguel Portillo padre (Sr) to Michel Porteeloh
jr. (I tried to imitate the british accent) is a relevant one. Let me
remember that the spanish civil war was the first step in WWII and it
splitted spaniards into two halfs those loyal to the constitutional
republic and the militars taking control by the arms: the francoist band
supported by Hitler and Mussolini.

Don't worry, this is not a post on history. Extraordinary british
professors (hispahistas) have written excellent books you may read if
the subject interests you. However, huge ammounts of scientists were
forced to a migration to save their lives. Mexico, among other
latinamerican countries received most, but quite a few discples of Ramón
y Cajal, for instance, found their place at Universities in Canada, USA
or UK. Rhey were most bright peopel, after all.

On the science content I agree with you. most CCL mails tend to "why
gaussian makes my calculation fail?" and most times the answer would be
read carefully the manual, please, or use your tuition fees wisely.

Your question is not like that and refers to something that truly worries
many people: computational research *must* be reproducible. In other
ways it would not qualify for real science. As a general rule it uses to
be but, in the practice, a non trivial calculation may hide details that
are important and the pressure on journals to reduce papers size means
that sometimes details can be eliminated and not always included on the
additional material that most serious journals accept.

I guess many people you mention is intrigued to known finally which is the
cause of your trouble, but all the information exchange is also related
to the fact that summertime is coming and teaching pressure is mostly
over on the northern hemisphere.

>     Concerning the warning below, I might say that the article does not have
> a supplementary material session (I read all text and hope to have gathered
> all details possible), but that the program used was Gaussian98. Authors say

In gaussian, spherical harmonics is the default. You must tell the code:
use 5d 7f 9g if you pretend using QTAIM programs to analyze your
results, for instance. Otherwise the code uses 6d, 9f, ...

Best luck,
          Víctor Luaña
--
    .  .     One should not treat others in ways that one would not like
   / `' \    to be treated
  /(o)(o)\   (Golden rule of ethics)
 /`. \/ .'\  
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===================================+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of morals
! e-mail:  <victor : fluor.quimica.uniovi.es>  ! prevent you from doing what is
! phone: +34-984080927    fax: +34-985103125 ! right." 
+--------------------------------------------+ -- Salvor Hardin, "Foundation"
 GroupPage: <http://azufre.quimica.uniovi.es/>
 Articles:  <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es>
 git-hub:   <https://github.com/aoterodelaroza>
 ORCID: 0000-0003-4585-4627; RID: H-2045-2015


From owner-chemistry@ccl.net Thu Jul 12 20:38:00 2018
From: "John McKelvey jmmckel!=!gmail.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: Least Trimmed Squares code
Message-Id: <-53395-180712203524-923-nTPjW2c8gaYKJXoIxQY58g-x-server.ccl.net>
X-Original-From: John McKelvey <jmmckel::gmail.com>
Content-Type: multipart/alternative; boundary="00000000000081fcc60570d6a717"
Date: Thu, 12 Jul 2018 19:35:18 -0500
MIME-Version: 1.0


Sent to CCL by: John McKelvey [jmmckel_._gmail.com]
--00000000000081fcc60570d6a717
Content-Type: text/plain; charset="UTF-8"

Hello...

 I am looking at some data comparing experimental Lmax results against
various solvent properties.  Can anyone point me to a Least Trimmed Squares
code/program, hopefully free?

I have access to several other methods like OLS and Least Median Squares,
and I would like to test LTS.

Many thanks!

John

-- 
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5203
jmmckel]|[gmail.com



-- 
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5203
jmmckel]|[gmail.com

--00000000000081fcc60570d6a717
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable

<br><div dir=3D"ltr">Hello...<div><br></div><div>

<span style=3D"font-size:small;background-color:rgb(255,255,255);float:none=
;display:inline"><span>=C2=A0</span>I am looking at some data comparing exp=
erimental Lmax results against various solvent properties.</span>=C2=A0 Can=
 anyone point me to a Least Trimmed Squares code/program, hopefully free?</=
div><div><br></div><div>I have access to several other methods like OLS and=
 Least Median Squares, and I would like to test LTS.=C2=A0</div><div><br></=
div><div>Many thanks!</div><div><br></div><div>John<br clear=3D"all"><div><=
br></div>-- <br><div dir=3D"ltr" data-smartmail=3D"gmail_signature"><div di=
r=3D"ltr"><div><div dir=3D"ltr"><div>John McKelvey<br>545 Legacy Pointe Dr<=
/div><div>O&#39;Fallon, MO 63376<br>636-294-5203<br><a href=3D"mailto:jmmck=
el]|[gmail.com" target=3D"_blank">jmmckel]|[gmail.com</a></div></div></div></di=
v></div></div></div>
<br><br><br>-- <br><div dir=3D"ltr"><div><div dir=3D"ltr"><div>John McKelve=
y<br>545 Legacy Pointe Dr</div><div>O&#39;Fallon, MO 63376<br>636-294-5203<=
br><a href=3D"mailto:jmmckel]|[gmail.com" target=3D"_blank">jmmckel]|[gmail.com=
</a></div></div></div></div><br>

--00000000000081fcc60570d6a717--


From owner-chemistry@ccl.net Thu Jul 12 22:58:00 2018
From: "Cristian Bologa CBologa*|*salud.unm.edu" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: Least Trimmed Squares code
Message-Id: <-53396-180712225348-6369-Y+BcEPFgVlzS+g+aYwPsLQ[A]server.ccl.net>
X-Original-From: Cristian Bologa <CBologa^salud.unm.edu>
Content-Language: en-US
Content-Type: multipart/alternative;
	boundary="_000_DBD250CCFBCB781041621f70ed664cc5a3dc29bbf4e9c726mailout_"
Date: Fri, 13 Jul 2018 02:52:44 +0000
MIME-Version: 1.0


Sent to CCL by: Cristian Bologa [CBologa{=}salud.unm.edu]
--_000_DBD250CCFBCB781041621f70ed664cc5a3dc29bbf4e9c726mailout_
Content-Type: text/plain; charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

There are multiple R packages for doing that. For example:

https://www.rdocumentation.org/packages/robustbase/versions/0.93-0/topics/l=
tsReg

Cristian



Sent using Outlook for Android. Please excuse my typos.




On Thu, Jul 12, 2018 at 8:22 PM -0600, "John McKelvey jmmckel!=3D!gmail.com=
" <owner-chemistry..ccl.net<mailto:owner-chemistry..ccl.net>> wrote:


[[-- External - This message has been sent from outside the University --]]


Hello...

 I am looking at some data comparing experimental Lmax results against vari=
ous solvent properties.  Can anyone point me to a Least Trimmed Squares cod=
e/program, hopefully free?

I have access to several other methods like OLS and Least Median Squares, a=
nd I would like to test LTS.

Many thanks!

John

--
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5203
jmmckel^_^gmail.com<mailto:jmmckel^_^gmail.com>



--
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5203
jmmckel^_^gmail.com<mailto:jmmckel^_^gmail.com>


--_000_DBD250CCFBCB781041621f70ed664cc5a3dc29bbf4e9c726mailout_
Content-Type: text/html; charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

<html>
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Dus-ascii"=
>
</head>
<body>
<div dir=3D"auto" style=3D"direction: ltr; margin: 0; padding: 0; font-fami=
ly: sans-serif; font-size: 11pt; color: black; ">
There are multiple R packages for doing that. For example:<br>
<br>
</div>
<div dir=3D"auto" style=3D"direction: ltr; margin: 0; padding: 0; font-fami=
ly: sans-serif; font-size: 11pt; color: black; ">
<a href=3D"https://www.rdocumentation.org/packages/robustbase/versions/0.93=
-0/topics/ltsReg">https://www.rdocumentation.org/packages/robustbase/versio=
ns/0.93-0/topics/ltsReg</a><br>
<br>
</div>
<div dir=3D"auto" style=3D"direction: ltr; margin: 0; padding: 0; font-fami=
ly: sans-serif; font-size: 11pt; color: black; ">
Cristian<br>
<br>
<br>
<br>
</div>
<div dir=3D"auto" style=3D"direction: ltr; margin: 0; padding: 0; font-fami=
ly: sans-serif; font-size: 11pt; color: black; ">
<div dir=3D"auto" style=3D"direction: ltr; margin: 0; padding: 0; font-fami=
ly: sans-serif; font-size: 11pt; color: black; ">
Sent using Outlook for Android. Please excuse my typos.</div>
<br>
</div>
<br>
<br>
<br>
<div class=3D"gmail_quote">On Thu, Jul 12, 2018 at 8:22 PM -0600, &quot;Joh=
n McKelvey jmmckel!=3D!gmail.com&quot;
<span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry..ccl.net" target=3D"=
_blank">owner-chemistry..ccl.net</a>&gt;</span> wrote:<br>
<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">
<div dir=3D"3D&quot;ltr&quot;"><span style=3D"font-family: Arial Black;"><f=
ont style=3D"font-family: Arial Black; font-size: 13px;"></font>
<p style=3D"text-align:center; background-color:salmon"><font style=3D"font=
-family: Arial Black; font-size: 13px;">[[-- External - This message has be=
en sent from outside the University --]]</font></p>
<span style=3D"font-family: Arial Black;"><br>
</span>
<p></p>
<p></p>
</span>
<p></p>
<span style=3D"font-family: Arial Black;">
<p></p>
<p></p>
</span><br>
<div dir=3D"ltr">Hello...
<div><br>
</div>
<div><span style=3D"font-size:small;background-color:rgb(255,255,255);float=
:none;display:inline"><span>&nbsp;</span>I am looking at some data comparin=
g experimental Lmax results against various solvent properties.</span>&nbsp=
; Can anyone point me to a Least Trimmed Squares
 code/program, hopefully free?</div>
<div><br>
</div>
<div>I have access to several other methods like OLS and Least Median Squar=
es, and I would like to test LTS.&nbsp;</div>
<div><br>
</div>
<div>Many thanks!</div>
<div><br>
</div>
<div>John<br clear=3D"all">
<div><br>
</div>
-- <br>
<div dir=3D"ltr" data-smartmail=3D"gmail_signature">
<div dir=3D"ltr">
<div>
<div dir=3D"ltr">
<div>John McKelvey<br>
545 Legacy Pointe Dr</div>
<div>O'Fallon, MO 63376<br>
636-294-5203<br>
<a href=3D"mailto:jmmckel^_^gmail.com" target=3D"_blank">jmmckel^_^gmail.co=
m</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<br>
<br>
-- <br>
<div dir=3D"ltr">
<div>
<div dir=3D"ltr">
<div>John McKelvey<br>
545 Legacy Pointe Dr</div>
<div>O'Fallon, MO 63376<br>
636-294-5203<br>
<a href=3D"mailto:jmmckel^_^gmail.com" target=3D"_blank">jmmckel^_^gmail.co=
m</a></div>
</div>
</div>
</div>
<br>
</div>
</blockquote>
</div>
</body>
</html>

--_000_DBD250CCFBCB781041621f70ed664cc5a3dc29bbf4e9c726mailout_--