From owner-chemistry@ccl.net Thu Apr 26 00:49:00 2018
From: "Susi Lehtola susi.lehtola++alumni.helsinki.fi" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL:G: Magnitude of static field used for calculation of polarizability
Message-Id: <-53271-180425120649-1960-iCh23T2jCJZLPEKQbLPv/g.:.server.ccl.net>
X-Original-From: Susi Lehtola <susi.lehtola|a|alumni.helsinki.fi>
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Date: Wed, 25 Apr 2018 19:06:39 +0300
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Sent to CCL by: Susi Lehtola [susi.lehtola^^alumni.helsinki.fi]
On 04/25/2018 04:22 PM, Suresh Kumar Venkata Neelamraju
nvs.kumar^^iiit.ac.in wrote:
>
> Sent to CCL by: "Suresh Kumar Venkata Neelamraju"
> [nvs.kumar%x%iiit.ac.in] Dear members of CCL,
>
> Can anyone please inform the magnitude of static field used by
> Gaussian09 for calculation of static polarizability.
One does not need a field to calculate static polarizability. It can be
solved at zero field as the second derivative of the molecular energy
using a response formalism. This appears to be the approach used in
Gaussian.
If you do not have a program that supports this approach, you can always
estimate the static polarizability by finite differences. (A static
field is very easy to implement, as it only requires dipole integrals.)
You can then run calculations at several values of the field (as well as
all field directions), and estimate the polarizability using e.g. a
three- or five-point stencil.
--
------------------------------------------------------------------
Mr. Susi Lehtola, PhD Junior Fellow, Adjunct Professor
susi.lehtola-$-alumni.helsinki.fi University of Helsinki
http://www.helsinki.fi/~jzlehtol Finland
------------------------------------------------------------------
Susi Lehtola, dosentti, FT tutkijatohtori
susi.lehtola-$-alumni.helsinki.fi Helsingin yliopisto
http://www.helsinki.fi/~jzlehtol
------------------------------------------------------------------
From owner-chemistry@ccl.net Thu Apr 26 11:14:00 2018
From: "Igors Mihailovs igorsm : cfi.lu.lv" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL:G: Magnitude of static field used for calculation of polarizability
Message-Id: <-53272-180426084625-27861-UGDCcJVilowrepIFmAWPkQ..server.ccl.net>
X-Original-From: Igors Mihailovs <igorsm#,#cfi.lu.lv>
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boundary="------------40ECDE04BE8720C80D4D4A02"
Date: Thu, 26 Apr 2018 15:46:04 +0300
MIME-Version: 1.0
Sent to CCL by: Igors Mihailovs [igorsm^cfi.lu.lv]
This is a multi-part message in MIME format.
--------------40ECDE04BE8720C80D4D4A02
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Dear Suresh,
By default, Gaussian uses CPHF for polarizabilities (quite different
> from the response formalism, as far as I can judge – /can anyone comment
on that?/), and finite-field (which utilizes field strengths) is needed
only for post-SCF methods and the third differentiation in calculation
of Gamma (the second hyperpolarizability).
Numerical differentiation field step is by default 0.0003 a.u. (about
0.01542 V/Å). For double-numerical differentiation it is 0.001 a. u. (so
0.051 V/Å). For *BOTH* cases, this corresponds to keyword argument
/Step=10/ (see this post
<http://cfilomquantum.blogspot.com/2016/11/differentiation-step-in-polargamma.html>
> from my rusty blog).
Best regards,
Igors Mihailovs
Lab. of Organic Materials
ISSP Uni. of Latvia
On 25/04/18 19:06, Susi Lehtola susi.lehtola++alumni.helsinki.fi wrote:
>
> Sent to CCL by: Susi Lehtola [susi.lehtola^^alumni.helsinki.fi]
> On 04/25/2018 04:22 PM, Suresh Kumar Venkata Neelamraju
> nvs.kumar^^iiit.ac.in wrote:
>>
>> Sent to CCL by: "Suresh Kumar Venkata Neelamraju"
>> [nvs.kumar%x%iiit.ac.in] Dear members of CCL,
>>
>> Can anyone please inform the magnitude of static field used by
>> Gaussian09 for calculation of static polarizability.
>
> One does not need a field to calculate static polarizability. It can
> be solved at zero field as the second derivative of the molecular
> energy using a response formalism. This appears to be the approach
> used in Gaussian.
>
> If you do not have a program that supports this approach, you can
> always estimate the static polarizability by finite differences. (A
> static field is very easy to implement, as it only requires dipole
> integrals.) You can then run calculations at several values of the
> field (as well as all field directions), and estimate the
> polarizability using e.g. a three- or five-point stencil.
--------------40ECDE04BE8720C80D4D4A02
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Content-Transfer-Encoding: 8bit
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<font face="Liberation Sans">Dear Suresh,<br>
<br>
</font>By default, Gaussian uses CPHF for polarizabilities (quite
different from the response formalism, as far as I can judge – <i>can
anyone comment on that?</i>), and finite-field (which utilizes
field strengths) is needed only for post-SCF methods and the third
differentiation in calculation of Gamma (the second
hyperpolarizability).<br>
<font face="Liberation Sans">Numerical differentiation field step is
by default 0.0003 a.u. (about 0.01542 V/Å). For double-numerical
differentiation it is 0.001 a. u. (so 0.051 V/Å). For <b><span
style="color: red;">BOTH</span></b> cases, this corresponds to
keyword argument <span style="color: red;"><i>Step=10</i></span>
(see <a
href="http://cfilomquantum.blogspot.com/2016/11/differentiation-step-in-polargamma.html"
target="_blank">this post</a> from my rusty blog).<br>
<br>
Best regards,<br>
</font>Igors Mihailovs<br>
Lab. of Organic Materials<br>
ISSP Uni. of Latvia<br>
<br>
On 25/04/18 19:06, Susi Lehtola susi.lehtola++alumni.helsinki.fi
wrote:<br>
<blockquote type="cite"
cite="mid:-id%234fh-53271-180425120649-1960-xl4BbPhSnBsW0hta8Z4hWw]=[server.ccl.net"><br>
Sent to CCL by: Susi Lehtola [susi.lehtola^^alumni.helsinki.fi]
<br>
On 04/25/2018 04:22 PM, Suresh Kumar Venkata Neelamraju
<br>
nvs.kumar^^iiit.ac.in wrote:
<br>
<blockquote type="cite">
<br>
Sent to CCL by: "Suresh Kumar Venkata Neelamraju"
<br>
[nvs.kumar%x%iiit.ac.in] Dear members of CCL,
<br>
<br>
Can anyone please inform the magnitude of static field used by
<br>
Gaussian09 for calculation of static polarizability.
<br>
</blockquote>
<br>
One does not need a field to calculate static polarizability. It
can be solved at zero field as the second derivative of the
molecular energy using a response formalism. This appears to be
the approach used in Gaussian.
<br>
<br>
If you do not have a program that supports this approach, you can
always estimate the static polarizability by finite differences.
(A static field is very easy to implement, as it only requires
dipole integrals.) You can then run calculations at several values
of the field (as well as all field directions), and estimate the
polarizability using e.g. a three- or five-point stencil. </blockquote>
</body>
</html>
--------------40ECDE04BE8720C80D4D4A02--
From owner-chemistry@ccl.net Thu Apr 26 11:49:00 2018
From: "gabriel fateicha neves santos gabrielfateicha27---gmail.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL:G: problems with input.
Message-Id: <-53273-180426094235-32327-45XCMy4OaN4rhleLt0nyaQ!A!server.ccl.net>
X-Original-From: "gabriel fateicha neves santos" <gabrielfateicha27*gmail.com>
Date: Thu, 26 Apr 2018 09:42:32 -0400
Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.com]
hi,
I have problems related to obtaining Gaussian data.
I make the input as follows:
# freq=numer mpwb95/6-311g++(2d,2p) scrf=(pcm,solvent=water)
0 1
C -1.83319500 -0.00106700 -0.00054100
C -0.53634100 -0.76465400 0.00056400
C -0.53811000 0.76573900 0.00046500
H -2.41798300 -0.00204900 -0.91496300
H -2.41971400 -0.00157500 0.91280600
H -0.25009800 -1.27645700 -0.91369900
H -0.25080400 -1.27643400 0.91507100
H -0.25418700 1.27808900 0.91519700
H -0.25288900 1.27831100 -0.91367200
F 2.42352000 -0.00001600 0.00020100
H 1.47986900 0.00014900 -0.00547600
getting as answer,
Symbolic Z matrix:
End of file in GetChg.
or Error termination in NtrErr:
NtrErr Called from FileIO.
I have already modified the memory, and I tried to calculate with geom =
allcheck, not being solved again.
From owner-chemistry@ccl.net Thu Apr 26 13:54:00 2018
From: "Alex A. Granovsky gran]-[classic.chem.msu.su" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL: Question on OMICtools
Message-Id: <-53274-180426130932-31566-V66vVtIFFugP70yKsCAxwQ^^server.ccl.net>
X-Original-From: "Alex A. Granovsky" <gran . classic.chem.msu.su>
Content-Type: multipart/alternative;
boundary="----=_NextPart_000_103D_01D3DD9A.794937E0"
Date: Thu, 26 Apr 2018 20:09:25 +0300
MIME-Version: 1.0
Sent to CCL by: "Alex A. Granovsky" [gran|a|classic.chem.msu.su]
This is a multi-part message in MIME format.
------=_NextPart_000_103D_01D3DD9A.794937E0
Content-Type: text/plain;
charset="UTF-8"
Content-Transfer-Encoding: quoted-printable
Dear CCLers,
does anybody know anything on OMICtools?
I got a couple of strange emails from contact . omictools.com last weeks.=20
E.g.:=20
-------------------
Hi Firefly Team,
We have some good news for you!
The tool Firefly you engineered is now available on OMICtools (the =
AI-based platform designed to help biologists identify the right =
combination of tools) in the Molecular modeling category.
Feel free to visit the platform so you can discover what people are =
saying about your tool.
VISIT YOUR TOOL PAGE
If you want to make your work more visible, sign up for free to upload =
your source code and badge your skills so you can highlight your =
expertise in tool development.
Got a question? We=E2=80=99re here to help.
All the best,
The OMICteam
--------------------
Their second email is even more suspicious.=20
I did not ever get them my permission to use Firefly nor we allow =
Firefly on any public (either free or commercial) computational servers =
or services.
Searching the web I was not able to clarify the situation. I strongly =
suspect cheating of phishing of some kind, or at least the illegal use =
of our software.=20
I would be grateful to community for any comments.
Kind regards,
Alex Granovsky
------=_NextPart_000_103D_01D3DD9A.794937E0
Content-Type: text/html;
charset="UTF-8"
Content-Transfer-Encoding: quoted-printable
<HTML><HEAD></HEAD>
<BODY dir=3Dltr>
<DIV dir=3Dltr>
<DIV style=3D"FONT-FAMILY: 'Calibri'; COLOR: #000000; FONT-SIZE: 12pt">
<DIV style=3D"FONT-FAMILY: 'Calibri'; COLOR: #000000; FONT-SIZE: 12pt">
<DIV>Dear CCLers,</DIV>
<DIV> </DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>does anybody know anything on OMICtools?</DIV>
<DIV> </DIV>
<DIV></DIV>
<DIV></DIV>
<DIV>I got a couple of strange emails from <A=20
href=3D"mailto:contact . omictools.com">contact . omictools.com</A> last =
weeks. </DIV>
<DIV> </DIV>
<DIV></DIV>
<DIV>E.g.: </DIV>
<DIV> </DIV>
<DIV></DIV>
<DIV>-------------------</DIV>
<DIV></DIV>
<DIV>Hi Firefly Team,</DIV>
<DIV> </DIV>
<DIV></DIV>
<DIV>We have some good news for you!</DIV>
<DIV> </DIV>
<DIV></DIV>
<DIV>The tool Firefly you engineered is now available on OMICtools (the =
AI-based=20
platform designed to help biologists identify the right combination of =
tools) in=20
the Molecular modeling category.</DIV>
<DIV></DIV>
<DIV>Feel free to visit the platform so you can discover what people are =
saying=20
about your tool.<BR><BR>VISIT YOUR TOOL PAGE</DIV>
<DIV><BR>If you want to make your work more visible, sign up for free to =
upload=20
your source code and badge your skills so you can highlight your =
expertise in=20
tool development.</DIV>
<DIV></DIV>
<DIV>Got a question? We=E2=80=99re here to help.</DIV>
<DIV> </DIV>
<DIV></DIV>
<DIV>All the best,<BR>The OMICteam<BR><BR>--------------------</DIV>
<DIV> </DIV>
<DIV>Their second email is even more suspicious. </DIV>
<DIV> </DIV>
<DIV>I did not ever get them my permission to use Firefly nor we allow =
Firefly=20
on any public (either free or commercial) computational servers or=20
services.<BR>Searching the web I was not able to clarify the situation. =
I=20
strongly suspect cheating of phishing of some kind, or at least the =
illegal use=20
of our software. <BR></DIV>
<DIV>I would be grateful to community for any comments.</DIV>
<DIV> </DIV>
<DIV></DIV>
<DIV>Kind regards,</DIV>
<DIV>Alex Granovsky</DIV></DIV></DIV></DIV></BODY></HTML>
------=_NextPart_000_103D_01D3DD9A.794937E0--
From owner-chemistry@ccl.net Thu Apr 26 14:29:01 2018
From: "Susi Lehtola susi.lehtola- -alumni.helsinki.fi" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL:G: Magnitude of static field used for calculation of polarizability
Message-Id: <-53275-180426135435-9980-qq4Rs4kjzMf+Uy8MtHgamg*|*server.ccl.net>
X-Original-From: Susi Lehtola <susi.lehtola%%alumni.helsinki.fi>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=utf-8; format=flowed
Date: Thu, 26 Apr 2018 20:54:25 +0300
MIME-Version: 1.0
Sent to CCL by: Susi Lehtola [susi.lehtola^alumni.helsinki.fi]
On 04/26/2018 03:46 PM, Igors Mihailovs igorsm : cfi.lu.lv wrote:
> Dear Suresh,
>
> By default, Gaussian uses CPHF for polarizabilities (quite different
> from the response formalism, as far as I can judge – /can anyone comment
> on that?/)
CPHF *is* linear response.
--
------------------------------------------------------------------
Mr. Susi Lehtola, PhD Junior Fellow, Adjunct Professor
susi.lehtola!=!alumni.helsinki.fi University of Helsinki
http://www.helsinki.fi/~jzlehtol Finland
------------------------------------------------------------------
Susi Lehtola, dosentti, FT tutkijatohtori
susi.lehtola!=!alumni.helsinki.fi Helsingin yliopisto
http://www.helsinki.fi/~jzlehtol
------------------------------------------------------------------
From owner-chemistry@ccl.net Thu Apr 26 16:10:00 2018
From: "Michel Petitjean petitjean.chiral=gmail.com" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: Question on OMICtools
Message-Id: <-53276-180426160644-6923-cMh5Dnl/mxA5sWclSAnSxQ|,|server.ccl.net>
X-Original-From: Michel Petitjean <petitjean.chiral]|[gmail.com>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="UTF-8"
Date: Thu, 26 Apr 2018 22:06:37 +0200
MIME-Version: 1.0
Sent to CCL by: Michel Petitjean [petitjean.chiral^_^gmail.com]
Dear Alex,
OMICtools is a web database of bioinformatics resources maintained by
OMICX company at Rouen (France): https://omictools.com/
See: Database 2014 (Oxford), bau069
https://doi.org/10.1093/database/bau069
They indexed several of my freewares without any counterpoart from me.
They provided links to my own repository and indicated my name (as the
author) and my email address (hotline), together with the full
citation of the papers supporting the methods.
They never requested my sources.
So there no illegal use there and in my opinion it is a fair use of public data.
Please check if the email you received was indeed sent from the
OMICtools team (the header of the original email in source form is
informative).
Please do not confuse OMICtools with the OMICS Indian company
(omicsgroup, omicsonline, etc.) which manages numerous journals and a
huge of conferences (very diverse topics) under various names, while
the name of the OMICS company is often hard to retrieve.
ALL THESE JOURNALS AND CONFERENCES WERE MANY TIMES FLAGGED AS
PREDATORY, SCAM, FAKE.
You were probably spammed by "invitations" to submit papers or attend
to conferences in various countries, and among them probably many of
these "invitations" originated from OMICS, even if their name is
hidden.
Please be careful.
Best regards,
Michel Petitjean
MTi, INSERM UMR-S 973, University Paris 7,
35 rue Helene Brion, 75205 Paris Cedex 13, France.
Phone: +331 5727 8434; Fax: +331 5727 8372
E-mail: petitjean.chiral|a|gmail.com (preferred),
michel.petitjean|a|univ-paris-diderot.fr
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html
2018-04-26 19:09 GMT+02:00 Alex A. Granovsky
gran]-[classic.chem.msu.su <owner-chemistry|a|ccl.net>:
> Dear CCLers,
>
> does anybody know anything on OMICtools?
>
> I got a couple of strange emails from contact{}omictools.com last weeks.
>
> E.g.:
>
> -------------------
> Hi Firefly Team,
>
> We have some good news for you!
>
> The tool Firefly you engineered is now available on OMICtools (the AI-based platform designed to help biologists identify the right combination of tools) in the Molecular modeling category.
> Feel free to visit the platform so you can discover what people are saying about your tool.
>
> VISIT YOUR TOOL PAGE
>
> If you want to make your work more visible, sign up for free to upload your source code and badge your skills so you can highlight your expertise in tool development.
> Got a question? We’re here to help.
>
> All the best,
> The OMICteam
>
> --------------------
>
> Their second email is even more suspicious.
>
> I did not ever get them my permission to use Firefly nor we allow Firefly on any public (either free or commercial) computational servers or services.
> Searching the web I was not able to clarify the situation. I strongly suspect cheating of phishing of some kind, or at least the illegal use of our software.
> I would be grateful to community for any comments.
>
> Kind regards,
> Alex Granovsky
From owner-chemistry@ccl.net Thu Apr 26 16:45:00 2018
From: "Jens Spanget-Larsen spanget- -ruc.dk" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: SV: CCL:G: problems with input.
Message-Id: <-53277-180426164146-22154-7+/FsjijJ+2kxAHZs6YdbA=server.ccl.net>
X-Original-From: Jens Spanget-Larsen <spanget||ruc.dk>
Content-Language: da-DK
Content-Type: multipart/alternative;
boundary="_000_A94E15A372E6194CA8719D62642F6744EDB26DBEMBX2adrucdk_"
Date: Thu, 26 Apr 2018 20:41:37 +0000
MIME-Version: 1.0
Sent to CCL by: Jens Spanget-Larsen [spanget!A!ruc.dk]
--_000_A94E15A372E6194CA8719D62642F6744EDB26DBEMBX2adrucdk_
Content-Type: text/plain; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable
Dear Gabriel,
you need a blank line after the atomic coordinates.
Yours, Jens >--<
------------------------------------------------------
JENS SPANGET-LARSEN Office: +45 4674 2710
Dept. of Science Fax: +45 4674 3011
Roskilde University Mobile: +45 2320 6246
P.O.Box 260 E-Mail: spanget+/-ruc.dk<mailto:spanget+/-ruc=
.dk>
DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget
------------------------------------------------------
________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk+/-ccl.net [owner-chemistry+spanget=
=3D=3Druc.dk+/-ccl.net] på vegne af gabriel fateicha neves santos gabrie=
lfateicha27---gmail.com [owner-chemistry+/-ccl.net]
Sendt: 26. april 2018 15:42
Til: Jens Spanget-Larsen
Emne: CCL:G: problems with input.
Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.=
com]
hi,
I have problems related to obtaining Gaussian data.
I make the input as follows:
# freq=3Dnumer mpwb95/6-311g++(2d,2p) scrf=3D(pcm,solvent=3Dwater)
0 1
C -1.83319500 -0.00106700 -0.00054100
C -0.53634100 -0.76465400 0.00056400
C -0.53811000 0.76573900 0.00046500
H -2.41798300 -0.00204900 -0.91496300
H -2.41971400 -0.00157500 0.91280600
H -0.25009800 -1.27645700 -0.91369900
H -0.25080400 -1.27643400 0.91507100
H -0.25418700 1.27808900 0.91519700
H -0.25288900 1.27831100 -0.91367200
F 2.42352000 -0.00001600 0.00020100
H 1.47986900 0.00014900 -0.00547600
getting as answer,
Symbolic Z matrix:
End of file in GetChg.
or Error termination in NtrErr:
NtrErr Called from FileIO.
I have already modified the memory, and I tried to calculate with geom =3D
allcheck, not being solved again.
-=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F6744EDB26DBEMBX2adrucdk_
Content-Type: text/html; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable
<html dir=3D"ltr">
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Diso-8859-=
1">
<meta name=3D"GENERATOR" content=3D"MSHTML 11.00.9600.18978">
<style id=3D"owaParaStyle">P {
MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
</style>
</head>
<body fPStyle=3D"1" ocsi=3D"0">
<p><font size=3D"2" face=3D"Courier New"></font> </p>
<p><font size=3D"2" face=3D"Courier New">Dear Gabriel,</font></p>
<p><font size=3D"2" face=3D"Courier New"></font> </p>
<p><font size=3D"2" face=3D"Courier New">you need a blank line after the at=
omic coordinates.</font></p>
<p><font size=3D"2" face=3D"Courier New"></font> </p>
<p><font size=3D"2" face=3D"Courier New">Yours, Jens >--<</font></p>
<p><font size=3D"2" face=3D"Courier New"></font> </p>
<p><font size=3D"2" face=3D"Courier New"> ---------------------------=
---------------------------<br>
JENS SPANGET-LARSEN Office=
: +45 4674 2710<br>
Dept. of Science &nbs=
p; Fax: +45=
4674 3011<br>
Roskilde University Mobile=
: +45 2320 6246<br>
P.O.Box 260 &nb=
sp; E-Mail: <a =
href=3D"mailto:spanget+/-ruc.dk">spanget+/-ruc.dk</a><br>
DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget<br>
------------------------------------------------------<br>
<br>
________________________________________<br>
Fra: owner-chemistry+spanget=3D=3Druc.dk+/-ccl.net [owner-chemistry+s=
panget=3D=3Druc.dk+/-ccl.net] p&#229; vegne af gabriel fateicha neves san=
tos gabrielfateicha27---gmail.com [owner-chemistry+/-ccl.net]<br>
Sendt: 26. april 2018 15:42<br>
Til: Jens Spanget-Larsen<br>
Emne: CCL:G: problems with input.<br>
<br>
Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha2=
7*_*gmail.com]<br>
hi,<br>
I have problems related to obtaining Gaussian data.<br>
I make the input as follows:<br>
# freq=3Dnumer mpwb95/6-311g++(2d,2p) scrf=3D(pcm,solvent=3Dwater)<=
br>
<br>
0 1<br>
C &n=
bsp; -1.83319500 -0.00106700 -0.0=
0054100<br>
C &n=
bsp; -0.53634100 -0.76465400  =
; 0.00056400<br>
C &n=
bsp; -0.53811000 0.76573900 =
0.00046500<br>
H &n=
bsp; -2.41798300 -0.00204900 -0.9=
1496300<br>
H &n=
bsp; -2.41971400 -0.00157500  =
; 0.91280600<br>
H &n=
bsp; -0.25009800 -1.27645700 -0.9=
1369900<br>
H &n=
bsp; -0.25080400 -1.27643400  =
; 0.91507100<br>
H &n=
bsp; -0.25418700 1.27808900 =
0.91519700<br>
H &n=
bsp; -0.25288900 1.27831100 =
-0.91367200<br>
F &n=
bsp; 2.42352000 -0.00001600 =
0.00020100<br>
H &n=
bsp; 1.47986900 0.00014900 &=
nbsp; -0.00547600<br>
getting as answer,<br>
Symbolic Z matrix:<br>
End of file in GetChg.<br>
or Error termination in NtrErr:<br>
NtrErr Called from FileIO.<br>
I have already modified the memory, and I tried to calculate with geom =3D<=
br>
allcheck, not being solved again.<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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--_000_A94E15A372E6194CA8719D62642F6744EDB26DBEMBX2adrucdk_--
From owner-chemistry@ccl.net Thu Apr 26 17:19:00 2018
From: "Patrizia Calaminici pcalamin=-=cinvestav.mx" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: Release of deMon2k
Message-Id: <-53278-180426162332-14498-yaS/2tjI1lIOl7hYGCP5Qg[#]server.ccl.net>
X-Original-From: "Patrizia Calaminici" <pcalamin(0)cinvestav.mx>
Date: Thu, 26 Apr 2018 16:23:30 -0400
Sent to CCL by: "Patrizia Calaminici" [pcalamin%cinvestav.mx]
The deMon developer community (DDC) is pleased to announce the release
of version 5 of the deMon2k code. This is a software package for density functional theory (DFT) calculations.
For further information please visit the deMon2k webpage:
http://www.demon-software.com/public_html/index.html
Regards,
Patrizia Calaminici, on behalf of the DDC
From owner-chemistry@ccl.net Thu Apr 26 20:30:00 2018
From: "Cenk Selcuki cselcuki:yahoo.com" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL:G: problems with input.
Message-Id: <-53279-180426134451-8162-6/7qxkI3ot/4ewUMsPdGnw^-^server.ccl.net>
X-Original-From: Cenk Selcuki <cselcuki]*[yahoo.com>
Content-Type: multipart/alternative;
boundary="----=_Part_1238799_1368821341.1524764683257"
Date: Thu, 26 Apr 2018 17:44:43 +0000 (UTC)
MIME-Version: 1.0
Sent to CCL by: Cenk Selcuki [cselcuki%x%yahoo.com]
------=_Part_1238799_1368821341.1524764683257
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: quoted-printable
Hi,Use the first rows like (please notice the basis set notation)
# freq=3Dnumer mpwb95/6-311++g(2d,2p) scrf=3D(pcm,solvent=3Dwater)=C2=A0
write something
0 1
C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.83319500=C2=A0 =
-0.00106700=C2=A0 -0.00054100=C2=A0...
Best Regards,Cenk
On Thursday, April 26, 2018, 7:54:53 PM GMT+3, gabriel fateicha neves s=
antos gabrielfateicha27---gmail.com <owner-chemistry.^-^.ccl.net> wrote: =20
=20
=20
Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.=
com]
hi,
I have problems related to obtaining Gaussian data.
I make the input as follows:
# freq=3Dnumer mpwb95/6-311g++(2d,2p) scrf=3D(pcm,solvent=3Dwater)=20
0 1
C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.83319500=C2=A0 =
-0.00106700=C2=A0 -0.00054100=20
C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.53634100=C2=A0 =
-0.76465400=C2=A0 =C2=A0 0.00056400=20
C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.53811000=C2=A0 =
=C2=A0 0.76573900=C2=A0 =C2=A0 0.00046500=20
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -2.41798300=C2=A0 =
-0.00204900=C2=A0 -0.91496300=20
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -2.41971400=C2=A0 =
-0.00157500=C2=A0 =C2=A0 0.91280600=20
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25009800=C2=A0 =
-1.27645700=C2=A0 -0.91369900=20
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25080400=C2=A0 =
-1.27643400=C2=A0 =C2=A0 0.91507100=20
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25418700=C2=A0 =
=C2=A0 1.27808900=C2=A0 =C2=A0 0.91519700=20
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25288900=C2=A0 =
=C2=A0 1.27831100=C2=A0 -0.91367200=20
F=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2.42352000=
=C2=A0 -0.00001600=C2=A0 =C2=A0 0.00020100=20
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.47986900=
=C2=A0 =C2=A0 0.00014900=C2=A0 -0.00547600
getting as answer,
Symbolic Z matrix:
End of file in GetChg.
or Error termination in NtrErr:
NtrErr Called from FileIO.
I have already modified the memory, and I tried to calculate with geom =3D=
=20
allcheck, not being solved again.
-=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20
=C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20
------=_Part_1238799_1368821341.1524764683257
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable
<html><head></head><body><div style=3D"font-family:Helvetica Neue, Helvetic=
a, Arial, sans-serif;font-size:13px;"><div></div>
<div>Hi,</div><div>Use the first rows like (please notice the b=
asis set notation)</div><div><br></div><div><span><span style=3D"font-famil=
y: "Helvetica Neue", Helvetica, Arial, sans-serif;"># freq=3Dnume=
r mpwb95/6-311++g(2d,2p) scrf=3D(pcm,solvent=3Dwater) </span></span><b=
r></div><div><span><span style=3D"font-family: "Helvetica Neue", =
Helvetica, Arial, sans-serif;"><br></span></span></div><div><span><span sty=
le=3D"font-family: "Helvetica Neue", Helvetica, Arial, sans-serif=
;">write something</span></span></div><div><span><span style=3D"font-family=
: "Helvetica Neue", Helvetica, Arial, sans-serif;"><br></span></s=
pan></div><div><span><span style=3D"font-family: "Helvetica Neue"=
, Helvetica, Arial, sans-serif;"><span><div dir=3D"ltr" style=3D"font-famil=
y: "Helvetica Neue", Helvetica, Arial, sans-serif;">0 1<br></div>=
<div dir=3D"ltr" style=3D"font-family: "Helvetica Neue", Helvetic=
a, Arial, sans-serif;">C &n=
bsp; -1.83319500 -0.00106700 -0.00054100 </div></span>...<=
/span></span></div><div><br></div><div>Best Regards,</div><div>Cenk</div><d=
iv><br></div><div><br></div>
=20
<div id=3D"ydp242f989ayahoo_quoted_4974932339" class=3D"ydp242f=
989ayahoo_quoted">
<div style=3D"font-family:'Helvetica Neue', Helvetica, Aria=
l, sans-serif;font-size:13px;color:#26282a;">
=20
<div>
On Thursday, April 26, 2018, 7:54:53 PM GMT+3, gabr=
iel fateicha neves santos gabrielfateicha27---gmail.com <owner-chemistry=
.^-^.ccl.net> wrote:
</div>
<div><br></div>
<div><br></div>
<div><div dir=3D"ltr"><br></div><div dir=3D"ltr">Sent t=
o CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.com]<b=
r></div><div dir=3D"ltr">hi,<br></div><div dir=3D"ltr">I have problems rela=
ted to obtaining Gaussian data.<br></div><div dir=3D"ltr">I make the input =
as follows:<br></div><div dir=3D"ltr"># freq=3Dnumer mpwb95/6-311g++(2d,2p)=
scrf=3D(pcm,solvent=3Dwater) <br></div><div dir=3D"ltr"><br></div><div dir=
=3D"ltr">0 1<br></div><div dir=3D"ltr">C =
-1.83319500 -0.00106700 -0.00054100 <br=
></div><div dir=3D"ltr">C &=
nbsp; -0.53634100 -0.76465400 0.00056400 <br></div><di=
v dir=3D"ltr">C -0.=
53811000 0.76573900 0.00046500 <br></div><div dir=
=3D"ltr">H -2.41798=
300 -0.00204900 -0.91496300 <br></div><div dir=3D"ltr">H =
; -2.41971400 -0.0=
0157500 0.91280600 <br></div><div dir=3D"ltr">H &=
nbsp; -0.25009800 -1.27645700&nb=
sp; -0.91369900 <br></div><div dir=3D"ltr">H &n=
bsp; -0.25080400 -1.27643400 0.91=
507100 <br></div><div dir=3D"ltr">H  =
; -0.25418700 1.27808900 0.9151970=
0 <br></div><div dir=3D"ltr">H &nb=
sp; -0.25288900 1.27831100 -0.91367200 <br></di=
v><div dir=3D"ltr">F =
2.42352000 -0.00001600 0.00020100 <br></div><di=
v dir=3D"ltr">H &nbs=
p; 1.47986900 0.00014900 -0.00547600<br></div><div dir=
=3D"ltr">getting as answer,<br></div><div dir=3D"ltr">Symbolic Z matrix:<br=
></div><div dir=3D"ltr"> End of file in GetChg.<br></div><div dir=3D"ltr">o=
r Error termination in NtrErr:<br></div><div dir=3D"ltr">NtrErr Called from=
FileIO.<br></div><div dir=3D"ltr">I have already modified the memory, and =
I tried to calculate with geom =3D <br></div><div dir=3D"ltr">allcheck, not=
being solved again.<br></div><div dir=3D"ltr"><br></div><div dir=3D"ltr"><=
br></div><div dir=3D"ltr"><br></div><div dir=3D"ltr">-=3D This is automatic=
ally added to each message by the mailing script =3D-<br></div><div dir=3D"=
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