=C2=A0friends I want to use a field equivalent to=C2=A0 1microVolt (muV/ 10**-6)) for a Gaussian calculation. I use field=3Dx+0.0002 polar test with other key words. But the Gaussian fails with
= " QPErr --- A syntax error was detected in the input line.
=C2=A0ly= p/6-31+g(d) field=3Dx+0.0002 polar test
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0 ,

How can I use 1microVolt as the field?

Part= ha

Dr. Partha Sar= athi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan<= /div>

--089e0160a6fa4e1baa050efc9f18-- From owner-chemistry@ccl.net Fri Feb 13 15:37:00 2015 From: "Igors Mihailovs igors.mihailovs0%gmail.com" To: CCL Subject: CCL:G: Gaussian ListWindow Message-Id: <-51027-150213153524-19619-cbLXTd1yHGWmheX/nmW3rA*o*server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=089e013d11989f9655050efe2c2b Date: Fri, 13 Feb 2015 22:34:56 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0/./gmail.com] --089e013d11989f9655050efe2c2b Content-Type: text/plain; charset=UTF-8 Dear Mr. Nieman, Yes, this was another my 'think twice'/'read carefully' case... I just reported how we solved our problem when we were attempting to perform EPT=Full calculations. I did not check for Your input string then, unfortunately. > From G09 manual: 1) Frozen Core options (including ListWindow) are available for post-SCF methods only, so no DFT (except for double-hybrid DFT, of course); 2) when Gaussian manual speaks about options being 'read from input stream', it means that there is an additional input section after the geometry specification. So, for instance, this syntax worked for me: #N MP2=ListWindow/6-31G(d,p) SP > > blah blah methyl chloride 0 1 C -2.58833 3.37419 0.02579 H -1.47893 3.37419 0.02579 H -2.95813 4.07138 -0.75392 H -2.95813 3.70084 1.01942 Cl -3.18100 1.73333 -0.31707 2 4 And for UMP2 You would need two such strings, i.e. > > .... > > > 2 4 > > 2 4 > With best wishes, Igors Mihailovs Institute of Solid State Physics University of Latvia 2015-02-13 18:50 GMT+02:00 Nieman, Reed reed.nieman###ttu.edu < owner-chemistry _ ccl.net>: > Dear Mr. Mihailovs, > > Thank you for your suggestion, however the calculation still drops out > complaining about a syntax error with listwindow. > > Best, > Reed Nieman > ________________________________ > > From: owner-chemistry+reed.nieman==ttu.edu,+,ccl.net > [owner-chemistry+reed.nieman==ttu.edu,+,ccl.net] on behalf of Igors > Mihailovs igors.mihailovs0**gmail.com [owner-chemistry,+,ccl.net] > Sent: Tuesday, February 10, 2015 6:49 AM > To: Nieman, Reed > Subject: CCL:G: Gaussian ListWindow > > Dear Mr. Nieman, > > I agree, usage of Frozen Core options are REALLY poorly documented in G09 > manual, first of all because it is not stressed that these are OPTIONS and > not KEYWORDS. I myself spent a lot of time struggling to understand that... > If I do remember correctly, You should write > #P B3LYP(ListWindow=(2 4))/6-311g* SP pop=reg gfinput gfprint iop(6/7=3) > SCF=direct > > I hope this helps, > Igors Mihailovs > Institute of Solid State Physics > University of Latvia > > > 2015-02-06 21:19 GMT+02:00 Reed Nieman reed.nieman*o*ttu.edu< > http://ttu.edu> ccl.net>>: > > Sent to CCL by: "Reed Nieman" [reed.nieman,+,ttu.edu] > I am having trouble implementing the keyword ListWindow in g09. I am > looking to freeze several non-sequential orbitals in a fairly large system > and from the documentation at the bottom of this page: > http://www.gaussian.com/g_tech/g_ur/k_fc.htm , it looked like it would be > exactly what I needed. However, the wording as to how one should use this > feature is rather vague and anytime I try to run a test calculation on > water freezing orbitals 2 and 4, the output file says that ListWindow is an > invalid keyword. The line I use in the input file looks like this (on a > single line): > > #P B3LYP/6-311g* SP pop=reg gfinput gfprint iop(6/7=3) SCF=direct > ListWindow=(2 4) > > I would greatly appreciate any help or guidance with this issue. > > Best, > Reed Nieman > reed.nieman~~ttu.edu E-mail to subscribers: CHEMISTRY!^!ccl.net or > use:E-mail to administrators: CHEMISTRY-REQUEST!^!ccl.net CHEMISTRY-REQUEST!^!ccl.net> or usehttp:// > www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_537743FDB785C1429AA557AC68088CF82C80A9CCcentaur08ttuedu_ > Content-Type: text/html; charset"iso-8859-1" > Content-Transfer-Encoding: quoted-printable > > > > > > > >

Dear Mr. Mihailovs,
>
> Thank you for your suggestion, however the calculation still drops out > complaining about a syntax error with listwindow. >
>
> Best,
> Reed Nieman
>

face="Tahoma" color="#000000">From: owner-chemistry+reed.nieman== > ttu.edu,+,ccl.net [owner-chemistry+reed.nieman==ttu.edu,+,ccl.net] on > behalf of Igors Mihailovs igors.mihailovs0**gmail.com [owner-chemistry,+, > ccl.net]
> Sent: Tuesday, February 10, 2015 6:49 AM
> To: Nieman, Reed
> Subject: CCL:G: Gaussian ListWindow
>
>

Dear Mr. > Nieman,
>
>

> I agree, usage of > Frozen Core options are REALLY poorly documented in G09 manual, first of > all because it is not stressed that these are OPTIONS and not KEYWORDS. I > myself spent a lot of time struggling > to understand that...
>

> If I do remember > correctly, You should write >
> >

#P B3LYP(ListWindow=(2 4))/6-311g* SP pop=reg gfinput gfprint > iop(6/7=3) SCF=direct
>
>

I hope this helps,
> Igors Mihailovs
>

Institute of Solid State Physics
>

University of Latvia
>

>
>

2015-02-06 21:19 GMT+02:00 Reed Nieman > reed.nieman*o*ttu.edu > < target="_blank">owner-chemistry!^!ccl.net>:
>

>
> Sent to CCL by: "Reed Nieman" [reed.nieman,+,ttu.edu]
> I am having trouble implementing the keyword ListWindow in g09. I am > looking to freeze several non-sequential orbitals in a fairly large system > and from the documentation at the bottom of this page: > > http://www.gaussian.com/g_tech/g_ur/k_fc.htm , it looked like it > would be exactly what I needed. However, the wording as to how one should > use this feature is rather vague and anytime > I try to run a test calculation on water freezing orbitals 2 and 4, the > output file says that ListWindow is an invalid keyword. The line I use in > the input file looks like this (on a single line):
>
> #P B3LYP/6-311g* SP pop=reg gfinput gfprint iop(6/7=3) SCF=direct > ListWindow=(2 4)
>
> I would greatly appreciate any help or guidance with this issue.
>
> Best,
> Reed Nieman
> reed.nieman~~ttu.edu
>
>
>

> E-mail to subscribers: target="_blank">CHEMISTRY!^!ccl.net or use:
>
>
> E-mail to administrators: target="_blank"> > CHEMISTRY-REQUEST!^!ccl.net or use
>
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> target="_blank">http://www.ccl.net/chemistry/sub_unsub.shtml
>
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>
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>
>
>

>
>

> > > --089e013d11989f9655050efe2c2b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear Mr. Nieman,

Yes, this was another my 'think twice'/'read carefully&#= 39; case... I just reported how we solved our problem when we were attempti= ng to perform EPT=3DFull calculations. I did not check for Your input strin= g then, unfortunately.

From G09 manual:

1) Frozen= Core options (including ListWindow) are available for post-SCF methods onl= y, so no DFT (except for double-hybrid DFT, of course);

2) when Ga= ussian manual speaks about options being 'read from input stream', = it means that there is an additional input section after the geometry speci= fication. So, for instance, this syntax worked for me:

#N MP2=3DListWindow/6-31G(d,p) S= P

blah blah methyl chloride

0 = 1

C -2.58833 3.37419 = 0.02579

H -1.47893 3.37419 = 0.02579

H -2.95813 4.07138 = -0.75392

H -2.95813 3.70084 = 1.01942

Cl -3.18100 1.73333 = -0.31707

2 4

And for UMP2 You would need t= wo such strings, i.e.

=

....

2 4
2 4

<= p style=3D"margin:0px;text-indent:0px">

<= br clear=3D"all">

With = best wishes,

Igors Mihailovs

Institute of Solid State= Physics

University of Latvia

<= /div>

2015-02-13 18:50 GMT+02:00 Nieman, Reed reed= .nieman###ttu.edu <owner-chemistry _ cc= l.net>:

Dear Mr. Mihailovs,=

Thank you for your suggestion, however the calculation still drops out comp= laining about a syntax error with listwindow.

Best,
Reed Nieman
________________________________
> From: owner-chemistry+reed.nieman=3D=3Dttu.edu,+,cc= l.net [owner-chemistry+reed.nieman=3D=3Dttu.edu,+,cc= l.net] on behalf of Igors Mihailovs igors.mihailovs0**gmail.com [owner-chemistry,+,ccl.net]
Sent: Tuesday, February 10, 2015 6:49 AM
To: Nieman, Reed
Subject: CCL:G: Gaussian ListWindow

Dear Mr. Nieman,

I agree, usage of Frozen Core options are REALLY poorly documented in G09 m= anual, first of all because it is not stressed that these are OPTIONS and n= ot KEYWORDS. I myself spent a lot of time struggling to understand that...<= br> If I do remember correctly, You should write
#P B3LYP(ListWindow=3D(2 4))/6-311g* SP pop=3Dreg gfinput gfprint iop(6/7= =3D3) SCF=3Ddirect

I hope this helps,
Igors Mihailovs
Institute of Solid State Physics
University of Latvia

2015-02-06 21:19 GMT+02:00 Reed Nieman reed.nieman*o*ttu.edu<http://ttu.edu> <owner-chemistry!^!ccl.net<mailto:owner-chemistry!^!ccl= .net>>:

Sent to CCL by: "Reed=C2=A0 Nieman" [reed.nieman,+,ttu.edu<http://ttu.edu>]
I am having trouble implementing the keyword ListWindow in g09. I am lookin= g to freeze several non-sequential orbitals in a fairly large system and fr= om the documentation at the bottom of this page: http://www.gaussian.com/g_= tech/g_ur/k_fc.htm , it looked like it would be exactly what I needed. = However, the wording as to how one should use this feature is rather vague = and anytime I try to run a test calculation on water freezing orbitals 2 an= d 4, the output file says that ListWindow is an invalid keyword. The line I= use in the input file looks like this (on a single line):

#P B3LYP/6-311g* SP pop=3Dreg gfinput gfprint iop(6/7=3D3) SCF=3Ddirect Lis= tWindow=3D(2 4)

I would greatly appreciate any help or guidance with this issue.

Best,
Reed Nieman
reed.nieman~~ttu.edu<http://ttu.edu>

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY!^!ccl.net<mailto:CHEMISTRY!^!ccl.net> or use:E-mail to = administrators: CHEMISTRY-REQUEST!^!ccl.net<mailto:CHEMISTRY-= REQUEST!^!ccl.net> = or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp:/= /www.ccl.net/spammers.txt--_000_537743FDB785C1429AA557AC68088CF82C80A9CCcen= taur08ttuedu_
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<div style=3D"direction: ltr;font-family: Tahoma;color: #000000;fon= t-size: 10pt;">Dear Mr. Mihailovs,<br>
<br>
Thank you for your suggestion, however the calculation still drops out comp= laining about a syntax error with listwindow.
<br>
<br>
Best,<br>
Reed Nieman<br>
<div style=3D"font-family: Times New Roman; color: #000000; font-si= ze: 16px">
<hr tabindex=3D"-1">
<div style=3D"direction: ltr;" id=3D"divRpF351476"&g= t;<font size=3D"2" face=3D"Tahoma" color=3D"#00= 0000"><b>From:</b> owner-chemistry+reed.nieman= =3D=3Dttu.edu,+,ccl.net [owner-chemistry+ree= d.nieman=3D=3Dttu.edu,+,ccl.net] on behalf of Igors = Mihailovs igors.mihailovs0**= gmail.com [owner-chemistry,+,ccl.net]<br>
<b>Sent:</b> Tuesday, February 10, 2015 6:49 AM<br>
<b>To:</b> Nieman, Reed<br>
<b>Subject:</b> CCL:G: Gaussian ListWindow<br>
</font><br>
</div>
<div></div>
<div>
<div dir=3D"ltr">
<div>
<div>Dear Mr.<span name=3D"Reed Nieman reed.nieman*o*ttu.edu" class=3D""= ;> Nieman,<br>
<br>
</span></div>
<span name=3D"Reed Nieman reed.nieman*o*ttu.edu" class=3D"">I agree, usage = of Frozen Core options are REALLY poorly documented in G09 manual, first of= all because it is not stressed that these are OPTIONS and not KEYWORDS. I = myself spent a lot of time struggling
=C2=A0to understand that...<br>
</span></div>
<span name=3D"Reed Nieman reed.nieman*o*ttu.edu" class=3D"">If I do remembe= r correctly, You should write
<br>
</span>
<div>#P B3LYP(ListWindow=3D(2 4))/6-311g* SP pop=3Dreg gfinput gfprin= t iop(6/7=3D3) SCF=3Ddirect<br>
<br>
</div>
<div class=3D"gmail_extra">I hope this helps,<br>
Igors Mihailovs<br>
<div>
<div class=3D"gmail_signature">
<div dir=3D"ltr">
<div>Institute of Solid State Physics<br>
</div>
<div>University of Latvia<br>
</div>
<div><br>
</div>
</div>
</div>
</div>
<br>
<div class=3D"gmail_quote">2015-02-06 21:19 GMT+02:= 00 Reed Nieman reed.nieman*o*<a href=3D"http://ttu.edu" target=3D"_blank"><= a href=3D"http://ttu.edu" target=3D"_blank">ttu.edu</a>
<span dir=3D"ltr"><<a href=3D"mailto:owner-chemistry!^!ccl.net" target=3D"_blank">owner-= chemistry!^!ccl.net</a&= gt;></span>:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .= 8ex; border-left:1px #ccc solid; padding-left:1ex">
<br>
Sent to CCL by: "Reed  Nieman" [reed.nieman,&= ;#43;,<a href=3D"http:= //ttu.edu" target=3D"_blank">ttu.edu</a>]<br>
I am having trouble implementing the keyword ListWindow in g09. I am lookin= g to freeze several non-sequential orbitals in a fairly large system and fr= om the documentation at the bottom of this page:
<a href=3D"http://www.gaussian.com/g_tech/g_ur/k_fc.htm" t= arget=3D"_blank">http://www.gaussian.com/g_tech/g_ur/k_fc.htm<= /a></a> , it looked like it would be exactly what I needed. However, = the wording as to how one should use this feature is rather vague and anyti= me
=C2=A0I try to run a test calculation on water freezing orbitals 2 and 4, t= he output file says that ListWindow is an invalid keyword. The line I use i= n the input file looks like this (on a single line):<br>
<br>
#P B3LYP/6-311g* SP pop=3Dreg gfinput gfprint iop(6/7=3D3) SCF=3Ddirect Lis= tWindow=3D(2 4)<br>
<br>
I would greatly appreciate any help or guidance with this issue.<br><= br> <br>
Best,<br>
Reed Nieman<br>
reed.nieman~~<a href=3D"http://ttu.edu" target=3D"_blank">ttu.edu</a><br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-= <br>
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--089e013d11989f9655050efe2c2b-- From owner-chemistry@ccl.net Fri Feb 13 17:03:01 2015 From: "Olasunkanmi Lukman Olawale walecomuk]~[yahoo.co.uk" To: CCL Subject: CCL: QTAIM or else Message-Id: <-51028-150213141121-26029-NXACPGNVAmxstGhXBYAG3w===server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="----=_Part_4512352_211143896.1423853467517" Date: Fri, 13 Feb 2015 18:51:07 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk,+,yahoo.co.uk] ------=_Part_4512352_211143896.1423853467517 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear CClers,Kindly assist.I made DFT calculations on a nitrogen heterocycle= which was ordinarily expected to be a D2h molecule but was found to be oth= erwise. It was found out that a pair of hydrogen atoms in the molecule seem= s to exhibit intramolecular interaction. I have a vague idea that QTAIM ana= lysis could be used to justify whether the interaction between the two hydr= ogen atoms is stabilizing (H-H attraction) or destabilizing (repulsion) but= I am not very sure of what (QTAIM) parameters will be used for the finding= s. Your suggestions will be appreciated.Thank you.=C2=A0Lukman Olawale Olas= unkanmi Current Address: Department of Chemistry, Faculty of Agriculture, Science and Technology, North West University (Mafikeng Campus), South Africa. Cell: +27710156252 OR +27747614116 Permanent Address: Department of Chemistry, Obafemi Awolowo University, Ile-Ife, Nigeria. Cell: +234 805 240 1564 ------=_Part_4512352_211143896.1423853467517 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear CClers,

Kindly assist.

I made DFT calculations o= n a nitrogen heterocycle which was ordinarily expected to be a D2h molecule= but was found to be otherwise. It was found out that a pair of hydrogen at= oms in the molecule seems to exhibit intramolecular interaction. I have a v= ague idea that QTAIM analysis could be used to justify whether the interact= ion between the two hydrogen atoms is stabilizing (H-H attraction) or desta= bilizing (repulsion) but I am not very sure of what (QTAIM) parameters will= be used for the findings. Your suggestions will be appreciated.

Thank you.

Lukman Olawale Olasunkanmi

Current Address:
Department = of Chemistry,
Faculty of Agriculture, Science and Technolog= y,
North West University (Mafikeng Campus),
South Africa.
Cell: +27710156252 OR +27747614116
=
Permanent Add= ress:
Department of Chemistry,
Obafemi Awol= owo University,
Ile-Ife,
Nigeria.
= Cell: +234 805 240 1564

------=_Part_4512352_211143896.1423853467517--