CCL: Re : CCL: homo and lumo energies
- From: bonoit dahmani <bonoit_10|yahoo.fr>
- Subject: CCL: Re : CCL: homo and lumo energies
- Date: Sun, 18 Sep 2011 08:31:08 +0100 (BST)
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 Hachmann jh ~~ chemistry.harvard.edu
<owner-chemistry^ccl.net> a écrit :
De: Johannes Hachmann jh ~~ chemistry.harvard.edu
<owner-chemistry^ccl.net>
Objet: CCL: homo and lumo energies
À: "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==cornell.edu/a\ccl.net [mailto:owner-
> chemistry+jh388==cornell.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
>
>
>
> -= This is automatically added to each message by the mailing script
> =-
> To recover the email address of the author of the message, please
> change> Conferences:
> http://server.ccl.net/chemistry/announcements/conferences/
-= This is automatically added to each message by the mailing script =-
Subscribe/Unsubscribe:
Job: http://www.ccl.net/jobs
--313127846-1686925661-1316331068=:39265
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
<table cellspacing="0" cellpadding="0"
border="0" ><tr><td valign="top"
style="font: inherit;"><DIV>Dear Zineb,</DIV>
<DIV>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.</DIV>
<DIV>Best regards,</DIV>
<DIV>Bonoit<BR><BR>--- En date de : <B>Jeu
15.9.11, Johannes Hachmann jh ~~ chemistry.harvard.edu
<I><owner-chemistry^ccl.net></I></B> a
écrit :<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT:
5px; MARGIN-LEFT: 5px"><BR>De: Johannes Hachmann jh ~~
chemistry.harvard.edu <owner-chemistry^ccl.net><BR>Objet:
CCL: homo and lumo energies<BR>À: "Bonoir, Bonoir "
<bonoit_10^yahoo.fr><BR>Date: Jeudi 15 septembre 2011,
22h19<BR><BR>
<DIV class=plainMail><BR>Sent to CCL by: "Johannes
Hachmann" [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>calculations (i.e., orbital energies) change due to
post-processing then<BR>there seems to be something wrong. [The exception
is if you rotate your<BR>orbital space, e.g., if you localize or otherwise
transform your orbitals<BR>into a new representation.]
<BR><BR>Best<BR><BR>Johannes<BR><BR>>
-----Original Message-----<BR>> From:
owner-chemistry+jh388==cornell.edu/a\ccl.net [mailto:owner-<BR>>
chemistry+jh388==cornell.edu/a\ccl.net] On Behalf Of zouzou
adnani<BR>> zinebeladnani-.-hotmail.com<BR>> Sent:
Thursday, September 15, 2011 12:33<BR>> To: Hachmann, Johannes
<BR>> Subject: CCL: homo and lumo energies<BR>>
<BR>> <BR>> Sent to CCL by: "zouzou
adnani" [zinebeladnani .. hotmail.com]<BR>> Hi
everyone<BR>> I realised that the values of
homo and lumo energies changes<BR>> considerably after I generated
my orbitals of .chk file<BR>> I was wandering why did they change
and which of these values are to<BR>> be considered in order to
calculate other parameters<BR>> <BR>>
regards<BR>> ZINEB EL ADNANI<BR>> <BR>>
<BR>> <BR>> -= This is automatically added to each
message by the mailing script<BR>> =-<BR>> To recover
the email address of the author of the message, please<BR>>
change> Conferences:<BR>> <A href="http://server.ccl.net/chemistry/announcements/conferences/";
target=_blank>http://server.ccl.net/chemistry/announcements/conferences/</A><BR><BR><BR>-=
This is automatically added to each message by the mailing script =-<BR>To
recover the email address of the author of the message, please
change<BR<BR<BR><BR>E-mail to
subscribers: <A href="http://fr.mc247.mail.yahoo.com/mc/compose?to=CHEMISTRY^ccl.net";
ymailto="mailto:CHEMISTRY^ccl.net";>CHEMISTRY^ccl.net</A> or
use:<BR> <A href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message";
target=_blank>http://www.ccl.net/cgi-bin/ccl/send_ccl_message</A><BR><BR>E-mail
to administrators: <A href="http://fr.mc247.mail.yahoo.com/mc/compose?to=CHEMISTRY-REQUEST^ccl.net";
ymailto="mailto:CHEMISTRY-REQUEST^ccl.net";>CHEMISTRY-REQUEST^ccl.net</A>
or use<BR> <A href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message";
target=_blank>http://www.ccl.net/cgi-bin/ccl/send_ccl_message</A><BR><BR>Subscribe/Unsubscribe:
<BR> <A href="http://www.ccl.net/chemistry/sub_unsub.shtml"; target=_blank>http://www.ccl.net/chemistry/sub_unsub.shtml</A><BR><BR>Before
posting, check wait time at: <A href="http://www.ccl.net/";
target=_blank>http://www.ccl.net</A><BR><BR>Job: <A
href="http://www.ccl.net/jobs"; target=_blank>http://www.ccl.net/jobs</A> <BR>Conferences: <A
href="http://server.ccl.net/chemistry/announcements/conferences/";
target=_blank>http://server.ccl.net/chemistry/announcements/conferences/</A><BR><BR>Search
Messages: <A href="http://www.ccl.net/chemistry/searchccl/index.shtml";
target=_blank>http://www.ccl.net/chemistry/searchccl/index.shtml</A><BR><BR>If
your mail bounces from CCL with 5.7.1 error, check:<BR>
<A href="http://www.ccl.net/spammers.txt"; target=_blank>http://www.ccl.net/spammers.txt</A><BR><BR>RTFI: <A
href="http://www.ccl.net/chemistry/aboutccl/instructions/";
target=_blank>http://www.ccl.net/chemistry/aboutccl/instructions/</A><BR><BR><BR></DIV></BLOCKQUOTE></td></tr></table>