From owner-chemistry@ccl.net Sun Sep 18 03:33:01 2011 From: "bonoit dahmani bonoit_10-#-yahoo.fr" To: CCL Subject: CCL: Re : CCL: homo and lumo energies Message-Id: <-45476-110918033117-23637-wXyCtGP3xji3lkSM5J/xXA(!)server.ccl.net> X-Original-From: bonoit dahmani Content-Type: multipart/alternative; boundary="313127846-1686925661-1316331068=:39265" Date: Sun, 18 Sep 2011 08:31:08 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: bonoit dahmani [bonoit_10]^[yahoo.fr] --313127846-1686925661-1316331068=:39265 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Zineb, I think that there is something wrong. But if you want to calculate other p= arameters, i think you must use the values of homo/lumo energies given in t= he ouput. Best regards, Bonoit --- En date de=A0: Jeu 15.9.11, Johannes Hachmann jh ~~ chemistry.harvard.e= du a =E9crit=A0: De: Johannes Hachmann jh ~~ chemistry.harvard.edu Objet: CCL: homo and lumo energies =C0: "Bonoir, Bonoir " Date: Jeudi 15 septembre 2011, 22h19 Sent to CCL by: "Johannes Hachmann" [jh[-]chemistry.harvard.edu] Dear Zineb, I'm not quite sure what you are doing, but if the results of your calculations (i.e., orbital energies) change due to post-processing then there seems to be something wrong. [The exception is if you rotate your orbital space, e.g., if you localize or otherwise transform your orbitals into a new representation.]=20 Best Johannes > -----Original Message----- > From: owner-chemistry+jh388=3D=3Dcornell.edu/a\ccl.net [mailto:owner- > chemistry+jh388=3D=3Dcornell.edu/a\ccl.net] On Behalf Of zouzou adnani > zinebeladnani-.-hotmail.com > Sent: Thursday, September 15, 2011 12:33 > To: Hachmann, Johannes=20 > Subject: CCL: homo and lumo energies >=20 >=20 > Sent to CCL by: "zouzou=A0 adnani" [zinebeladnani .. hotmail.com] > Hi everyone > I realised that the values of homo and lumo energies changes > considerably after I generated my orbitals of .chk file > I was wandering why did they change and which of these values are to > be considered in order to calculate other parameters >=20 > regards > ZINEB EL ADNANI >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script > =3D- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0--313127846-1686925661-1316331068=:39265 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Zineb,
I think that there is something wrong. But if you want to calculate ot= her parameters, i think you must use the values of homo/lumo energies given= in the ouput.
Best regards,
Bonoit

--- En date de : Jeu 15.9.11, Johannes Hachmann = jh ~~ chemistry.harvard.edu <owner-chemistry^ccl.net> a = =E9crit :

De: Johannes Hachmann jh ~~ chemistry.harvard.edu= <owner-chemistry^ccl.net>
Objet: CCL: homo and lumo energies
= =C0: "Bonoir, Bonoir " <bonoit_10^yahoo.fr>
Date: Jeudi 15 = septembre 2011, 22h19


Sent to CCL by: "Johannes Hachmann" [jh[-]chemis= try.harvard.edu]
Dear Zineb,

I'm not quite sure what you are doin= g, but if the results of your
calculations (i.e., orbital energies) chan= ge due to post-processing then
there seems to be something wrong. [The e= xception is if you rotate your
orbital space, e.g., if you localize or o= therwise transform your orbitals
into a new representation.]

Bes= t

Johannes

> -----Original Message-----
> From: owne= r-chemistry+jh388=3D=3Dcornell.edu/a\ccl.net [mailto:owner-
> chemist= ry+jh388=3D=3Dcornell.edu/a\ccl.net] On Behalf Of zouzou adnani
> zin= ebeladnani-.-hotmail.com
> Sent: Thursday, September 15, 2011 12:33> To: Hachmann, Johannes
> Subject: CCL: homo and lumo energies=
>
>
> Sent to CCL by: "zouzou  adnani" [zinebelad= nani .. hotmail.com]
> Hi everyone
> I realised that the values= of homo and lumo energies changes
> considerably after I generated my o= rbitals of .chk file
> I was wandering why did they change and which = of these values are to
> be considered in order to calculate other pa= rameters
>
> regards
> ZINEB EL ADNANI
>
> =
>
> -=3D This is automatically added to each message by the m= ailing script
> =3D-
> To recover the email address of the auth= or of the message, please
> change> Conferences:
> http://server.ccl.net/chemistry/announcements/conferences/

=
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--313127846-1686925661-1316331068=:39265-- From owner-chemistry@ccl.net Sun Sep 18 11:39:00 2011 From: "Sergio Manzetti sergio.manzetti__gmail.com" To: CCL Subject: CCL: Re : CCL: homo and lumo energies Message-Id: <-45477-110918113753-10085-rjiNxuItwFaQHg4vf19zBA||server.ccl.net> X-Original-From: Sergio Manzetti Content-Type: multipart/alternative; boundary=bcaec501604d815b7404ad332bfb Date: Sun, 18 Sep 2011 10:39:51 +0200 MIME-Version: 1.0 Sent to CCL by: Sergio Manzetti [sergio.manzetti+/-gmail.com] --bcaec501604d815b7404ad332bfb Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Zineb. When you generate the CHK file from the log file, you must be sure the parameters for the method are exactly the same as those used for calculating the original log file. If they differ, the orbital energies may change. You have most likely chosen a different method or basis-set when you generated the CHK file. Best wishes Sergio On Sun, Sep 18, 2011 at 9:31 AM, bonoit dahmani bonoit_10-#-yahoo.fr < owner-chemistry . ccl.net> wrote: > Dear Zineb, > I think that there is something wrong. But if you want to calculate other > parameters, i think you must use the values of homo/lumo energies given i= n > the ouput. > Best regards, > Bonoit > > --- En date de : Jeu 15.9.11, Johannes Hachmann jh ~~ > chemistry.harvard.edu a =E9crit : > > > De: Johannes Hachmann jh ~~ chemistry.harvard.edu ccl.net> > Objet: CCL: homo and lumo energies > =C0: "Bonoir, Bonoir " > Date: Jeudi 15 septembre 2011, 22h19 > > > > Sent to CCL by: "Johannes Hachmann" [jh[-]chemistry.harvard.edu] > Dear Zineb, > > I'm not quite sure what you are doing, but if the results of your > calculations (i.e., orbital energies) change due to post-processing then > there seems to be something wrong. [The exception is if you rotate your > orbital space, e.g., if you localize or otherwise transform your orbitals > into a new representation.] > > Best > > Johannes > > > -----Original Message----- > > From: owner-chemistry+jh388=3D=3Dcornell.edu/a\ccl.net [mailto:owner- > > chemistry+jh388=3D=3Dcornell.edu/a\ccl.net] On Behalf Of zouzou adnani > > zinebeladnani-.-hotmail.com > > Sent: Thursday, September 15, 2011 12:33 > > To: Hachmann, Johannes > > Subject: CCL: homo and lumo energies > > > > > > Sent to CCL by: "zouzou adnani" [zinebeladnani .. hotmail.com] > > Hi everyone > > I realised that the values of homo and lumo energies changes > > considerably after I generated my orbitals of .chk file > > I was wandering why did they change and which of these values are to > > be considered in order to calculate other parameters > > > > regards > > ZINEB EL ADNANI > > > > > > > > -=3D This is automatically added to each message by the mailing script > > =3D- > > To recover the email address of the author of the message, please > > change> Conferences: > > http://server.ccl.net/chemistry/announcements/conferences/ > > > -=3D This is automatically added to each message by the mailing script = =3D-> --313127846-1686925661-1316331068:39265 > Content-Type: text/html; charsetiso-8859-1 > Content-Transfer-Encoding: quoted-printable > >
style=3D"font: inherit;">
Dear Zineb,
>
I think that there is something wrong. But if you want to calculate > other parameters, i think you must use the values of homo/lumo energies > given in the ouput.
>
Best regards,
>
Bonoit

--- En date de : Jeu 15.9.11, Johannes Hachman= n > jh ~~ chemistry.harvard.edu <owner-chemistry^^ccl.net> a > =E9crit :
>
5px; MARGIN-LEFT: 5px">
De: Johannes Hachmann jh ~~ > chemistry.harvard.edu <owner-chemistry^^ccl.net>
Objet: CCL: hom= o > and lumo energies
=C0: "Bonoir, Bonoir " <bonoit_10^^yahoo.fr>Date: > Jeudi 15 septembre 2011, 22h19

>

Sent to CCL by: "Johannes Hachmann" [jh[-] > chemistry.harvard.edu]
Dear Zineb,

I'm not quite sure what you > are doing, but if the results of your
calculations (i.e., orbital > energies) change due to post-processing then
there seems to be somethi= ng > wrong. [The exception is if you rotate your
orbital space, e.g., if yo= u > localize or otherwise transform your orbitals
into a new representatio= n.] >

Best

Johannes

> -----Original Message-----
&g= t; > From: owner-chemistry+jh388=3D=3Dcornell.edu/a\ccl.net [mailto:owner-
= > > chemistry+jh388=3D=3Dcornell.edu/a\ccl.net] On Behalf Of zouzou adnani> > zinebeladnani-.-hotmail.com
> Sent: Thursday, September 15, 2011 > 12:33
> To: Hachmann, Johannes
> Subject: CCL: homo and lumo > energies
>
>
> Sent to CCL by: "zouzou  adnani" > [zinebeladnani .. hotmail.com]
> Hi everyone
> I realised tha= t > the values of > homo and lumo energies changes
> considerably after I generated my > orbitals of .chk file
> I was wandering why did they change and whi= ch > of these values are to
> be considered in order to calculate other > parameters
>
> regards
> ZINEB EL ADNANI
>
&= gt; >
>
> -=3D This is automatically added to each message by the > mailing script
> =3D-
> To recover the email address of the a= uthor > of the message, please
> change> Conferences:
> http://server.ccl.net/chemistry/announcements/conferences/" target=3D_bla= nk> > http://server.ccl.net/chemistry/announcements/conferences/

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--bcaec501604d815b7404ad332bfb Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Zineb. When you generate the CHK file from the log file, you must be s= ure the parameters for the method are exactly the same as those used for ca= lculating the original log file. If they differ, the orbital energies may c= hange.

You have most likely chosen a different method or basis-set = when you generated the CHK file.

Best wishes
=

Sergio

On Sun, Sep 18= , 2011 at 9:31 AM, bonoit dahmani bonoit_10-#-y= ahoo.fr <Dear Zineb,
I think that there is something wrong. But if you want to calculate other p= arameters, i think you must use the values of homo/lumo energies given in t= he ouput.
Best regards,
Bonoit

--- En date de=A0: Jeu 15.9.11, Johannes Hachmann jh ~~ chemistry.harvard.edu <owner= -chemistry^^ccl.net> a = =E9crit=A0:


De: Johannes Hachmann jh ~~ chemistry.harvard.edu <owner-chemistry^^ccl.net>
Objet: CCL: homo and lumo energies
=C0: "Bonoir, Bonoir " <bonoit_10^^yahoo.fr>
Date: Jeudi 15 septembre 2011, 22h19



Sent to CCL by: "Johannes Hachmann" [jh[-]chemistry.harvard.edu]
Dear Zineb,

I'm not quite sure what you are doing, but if the results of your
calculations (i.e., orbital energies) change due to post-processing then there seems to be something wrong. [The exception is if you rotate your
orbital space, e.g., if you localize or otherwise transform your orbitals into a new representation.]

Best

Johannes

> -----Original Message-----
> From: owner-chemistry+jh388=3D=3Dcornell.edu/a\ccl.net [mailto:owner-
> chemistry+jh388=3D=3Dcornell.edu/a\ccl.net] On Behalf Of zouzou adnani
> zinebeladnani-.-hotma= il.com
> Sent: Thursday, September 15, 2011 12:33
> To: Hachmann, Johannes
> Subject: CCL: homo and lumo energies
>
>
> Sent to CCL by: "zouzou=A0 adnani" [zinebeladnani .. hotmail.com]
> Hi everyone
> I realised that the values of homo and lumo energies changes
> considerably after I generated my orbitals of .chk file
> I was wandering why did they change and which of these values are to > be considered in order to calculate other parameters
>
> regards
> ZINEB EL ADNANI
>
>
>
> -=3D This is automatically added to each message by the mailing script=
> =3D-
> To recover the email address of the author of the message, please
> change> Conferences:
> http://server.ccl.net/chemistry/announcements/conference= s/


-=3D This is automatically added to each message by the mailing script =3D-= =A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:
=A0 =A0 =A0Job: http:= //www.ccl.net/jobs =A0 =A0 =A0--313127846-1686925661-1316331068:39265 Content-Type: text/html; charsetiso-8859-1
Content-Transfer-Encoding: quoted-printable

<table cellspacing=3D"0" cellpadding=3D"0" border=3D= "0" ><tr><td valign=3D"top" style=3D"f= ont: inherit;"><DIV>Dear Zineb,</DIV>
<DIV>I think that there is something wrong. But if you want to calcul= ate other parameters, i think you must use the values of homo/lumo energies= given in the ouput.</DIV>
<DIV>Best regards,</DIV>
<DIV>Bonoit<BR><BR>--- En date de&nbsp;: <B>Jeu= 15.9.11, Johannes Hachmann jh ~~ chemistry.harvard.edu <I>&lt;owner-chemistr= y^^ccl.net&gt;</I&g= t;</B> a =E9crit&nbsp;:<BR></DIV>
<BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING= -LEFT: 5px; MARGIN-LEFT: 5px"><BR>De: Johannes Hachmann jh ~~= chemistry.harva= rd.edu &lt;owner-chemistry^^ccl.net&gt;<BR>Objet: CCL: homo and lumo energies<BR= >=C0: "Bonoir, Bonoir " &lt;bonoit_10^^yahoo.fr&gt;<BR>Date: Jeudi 15 sep= tembre 2011, 22h19<BR><BR>
<DIV class=3DplainMail><BR>Sent to CCL by: "Johannes Hachm= ann" [jh[-]= chemistry.harvard.edu]<BR>Dear Zineb,<BR><BR>I'm = not quite sure what you are doing, but if the results of your<BR>calc= ulations (i.e., orbital energies) change due to post-processing then<BR&= gt;there seems to be something wrong. [The exception is if you rotate your&= lt;BR>orbital space, e.g., if you localize or otherwise transform your o= rbitals<BR>into a new representation.] <BR><BR>Best<BR= ><BR>Johannes<BR><BR>&gt; -----Original Message---= --<BR>&gt; From: owner-chemistry+jh388=3D=3Dcornell.edu/a\ccl.net [mailto:owner-<BR>&gt; chemistry+jh388=3D=3Dcornell.edu/a\ccl.= net] On Behalf Of zouzou adnani<BR>&gt; zinebeladnani-.-hotmail.com<BR>&g= t; Sent: Thursday, September 15, 2011 12:33<BR>&gt; To: Hachmann,= Johannes <BR>&gt; Subject: CCL: homo and lumo energies<BR>= &gt; <BR>&gt; <BR>&gt; Sent to CCL by: "zouzou= &nbsp; adnani" [zinebeladnani .. hotmail.com]<BR>&gt; Hi everyone<BR>&am= p;gt; I realised that the values of
=A0homo and lumo energies changes<BR>&gt; considerably after I ge= nerated my orbitals of .chk file<BR>&gt; I was wandering why did = they change and which of these values are to<BR>&gt; be considere= d in order to calculate other parameters<BR>&gt; <BR>&g= t; regards<BR>&gt; ZINEB EL ADNANI<BR>&gt; <BR>&a= mp;gt; <BR>&gt; <BR>&gt; -=3D This is automatically add= ed to each message by the mailing script<BR>&gt; =3D-<BR>&a= mp;gt; To recover the email address of the author of the message, please<= ;BR>&gt; change&gt; Conferences:<BR>&gt; <A href=3D= "http://server.ccl.net/chemistry/announcements/conferenc= es/" target=3D_blank>http://server.ccl.net/chemis= try/announcements/conferences/</A><BR><BR><BR>-= =3D This is automatically added to each message by the mailing script =3D-&= lt;BR>To recover the email address of the author of the message, please = change<BR<BR<BR><BR>E-mail to
=A0subscribers: <A href=3D"http://fr.mc247.mail.yahoo.c= om/mc/compose?to=3DCHEMISTRY^^ccl.net" ymailto=3D"mailto:C= HEMISTRY^^ccl.net"= ;>CHEMISTRY^^ccl.net<= ;/A> or use:<BR>&nbsp; &nbsp; &nbsp; <A href=3D&quo= t;http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D_bl= ank>http://www.ccl.net/cgi-bin/ccl/send_ccl_message</A>&l= t;BR><BR>E-mail to administrators: <A href=3D"http://fr.mc247.mail.yahoo.com/mc/compose?to=3DCHEMISTRY-REQUEST^^ccl.net" ymailto= =3D"mailto:CHEMISTRY-REQUEST^= ^ccl.net">CHEMISTR= Y-REQUEST^^ccl.net</A&g= t; or use<BR>&nbsp; &nbsp; &nbsp; <A href=3D"h= ttp://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D_blank>= ;http://www.ccl.net/cgi-bin/ccl/send_ccl_message</A><BR>= <BR><BR>&nbsp; &nbsp; &nbsp;= <A href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" = target=3D_blank>http://www.ccl.net/chemistry/sub_unsub.shtml</A&g= t;<BR><BR>Before posting, check wait time at: <A href=3D&quo= t;http://www.ccl.net/= " target=3D_blank>= http://www.ccl.net</A><BR><BR>Job: <A
=A0href=3D"http:= //www.ccl.net/jobs" target=3D_blank>http://www.ccl.net/jobs</A> <BR>= Conferences: <A href=3D"http://server.ccl.net/chemist= ry/announcements/conferences/" target=3D_blank>ht= tp://server.ccl.net/chemistry/announcements/conferences/</A><B= R><BR>Search Messages: <A href=3D"http://www.ccl.net= /chemistry/searchccl/index.shtml" target=3D_blank>http://= www.ccl.net/chemistry/searchccl/index.shtml</A><BR><BR&g= t;<BR>&nbsp= ; &nbsp; &nbsp; <A href=3D"http://www.ccl.net/spammers.txt" tar= get=3D_blank>http://www.ccl.net/spammers.txt</A><BR><BR>RTFI: &= lt;A href=3D"http://www.ccl.net/chemistry/aboutccl/instructions= /" target=3D_blank>http://www.ccl.net/chemistry/aboutccl= /instructions/</A><BR><BR><BR></DIV></= BLOCKQUOTE></td></tr></table>



--bcaec501604d815b7404ad332bfb--