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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