From owner-chemistry@ccl.net Fri Apr 18 03:42:00 2014 From: "Tymofii Nikolaienko tim_mail[]ukr.net" To: CCL Subject: CCL: electron density for excited states... Message-Id: <-49939-140418024033-6089-qwC6cT1GXHL44L9zY69Sig]~[server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Type: multipart/alternative; boundary="------------050301010803060605010001" Date: Fri, 18 Apr 2014 09:40:23 +0300 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail:-:ukr.net] This is a multi-part message in MIME format. --------------050301010803060605010001 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit Dear all, could someone please suggest me a way of obtaining a .wfn / .wfx / ... file with the electron density of the system in its excited state (calculated by the, say, TD-DFT method)? A freeware solution would be desirable. Thank you in advance! Yours sincerely Tymofii ---- Tymofii Nikolaienko, Ph.D., Faculty of Physics, Taras Shevchenko National University of Kyiv 60, Volodymyrska Street, Kyiv 01601 , Ukraine --------------050301010803060605010001 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 7bit Dear all,

could someone please suggest me a way of obtaining a .wfn / .wfx / ... file with the electron
density of the system in its excited state (calculated by the, say, TD-DFT method)?
A freeware solution would be desirable.

Thank you in advance!
Yours sincerely
Tymofii

----
Tymofii Nikolaienko, Ph.D.,
Faculty of Physics, Taras Shevchenko National University of Kyiv
60, Volodymyrska Street, Kyiv 01601 , Ukraine
--------------050301010803060605010001-- From owner-chemistry@ccl.net Fri Apr 18 08:47:00 2014 From: "Victor Rosas Garcia rosas.victor*o*gmail.com" To: CCL Subject: CCL: Mopac6 and Mopac7 code Message-Id: <-49940-140418084301-24955-39RcO7Qaoy55e1JU07SZog ~ server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=047d7b3398c91fb96804f7507d33 Date: Fri, 18 Apr 2014 07:42:55 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor|*|gmail.com] --047d7b3398c91fb96804f7507d33 Content-Type: text/plain; charset=UTF-8 Dear Jinsong, perhaps this CCL post will help you: http://www.ccl.net/cgi-bin/ccl/message-new?1996+12+17+012 MOPAC93 is copyrighted source code, MOPAC7 is the last public domain source code for MOPAC. Regards Victor 2014-04-17 15:22 GMT-05:00 Jinsong Zhao jszhao^yeah.net < owner-chemistry,+,ccl.net>: > > Sent to CCL by: Jinsong Zhao [jszhao.:.yeah.net] > I have compared the Mopac6 code in CCL archives with that in OpenMopac > website. It's obvious the later had been much more revised. > > For Mopac7 from OpenMopac website, although it also heavily revised > compared to that in CCL, it did not include the patches provided in CCL > archives, even that for the most obvious bugs. > > So, I am confused. > > Best, > Jinsong > > On 2014/4/16 16:12, John McKelvey jmmckel(-)gmail.com wrote: > >> >> I believe that there is a cleaned up version of MOPAC-7 in the CCL >> archives. There may also be a copy of MOPAC-6. >> >> John >> >> >> On Wed, Apr 16, 2014 at 4:23 PM, Jinsong Zhao jszhao]![yeah.net >> > > wrote: >> >> >> Sent to CCL by: Jinsong Zhao [jszhao]*[yeah.net ] >> Hello, >> >> I just hope to get a credible code, and then read it. So I don't >> care about the binary release with plenty of new features. >> >> Regards, >> Jinsong >> >> On 2014/4/16 0:35, Daniel Jana dfjana,,gmail.com >> wrote: >> >> >> Sent to CCL by: Daniel Jana [dfjana**gmail.com > >] >> Hello, >> >> The author of Mopac does not make immediately clear on the website >> which subversion you are downloading. The file is updated when a >> new >> version comes out, but the name stays the same. As such, downloads >> done in different moments may end up being different patch levels >> of >> Mopac. >> >> But I agree with Mark, why not do things properly and download >> it from >> the website? It's free and you are sure you download the latest >> version of the program (and with no malware attached). >> >> Best, >> Daniel >> >> On 16 April 2014 01:38, Jinsong Zhao jszhao/ayeah.net >> >> > wrote: >> >> >> Sent to CCL by: Jinsong Zhao [jszhao++yeah.net >> ] >> Hi there, >> >> I have googled and found that there are various copy of >> Mopac6 and Mopac7 >> code with different patch level. However, the reliability >> can not be >> justified. Thus, I am wondering whether there is a copy of >> Mopac6 and/or >> Mopac7 that are considered as credible by you, the >> computational chemist. >> Thank you very much for any hints. >> >> Best wishes, >> Jinsong >> >> -- >> John McKelvey >> 10819 Middleford Pl >> Ft Wayne, IN 46818 >> 260-489-2160 >> jmmckel++gmail.com chemistry/announcements/conferences/> > > --047d7b3398c91fb96804f7507d33 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Jinsong,

perhaps th= is CCL post will help you:

http://www.ccl.net/cgi-bin/ccl/message-new?199= 6+12+17+012

MOPAC93 is copyrighted source code, MOPAC7 is the last public dom= ain source code for MOPAC.

Regards

Victor


2014-04-17 = 15:22 GMT-05:00 Jinsong Zhao jszhao^yeah.net <owner-chemistry,+,ccl.net>:

Sent to CCL by: Jinsong Zhao [jszhao.:.yeah.net]
I have compared the Mopac6 code in CCL archives with that in OpenMopac webs= ite. It's obvious the later had been much more revised.

For Mopac7 from OpenMopac website, although it also heavily revised compare= d to that in CCL, it did not include the patches provided in CCL archives, = even that for the most obvious bugs.

So, I am confused.

Best,
Jinsong

On 2014/4/16 16:12, John McKelvey jmmckel(-)gmail.com wrote:

I believe that there is a cleaned up version of MOPAC-7 in the CCL
archives. =C2=A0There may also be a copy of MOPAC-6.

John


On Wed, Apr 16, 2014 at 4:23 PM, Jinsong Zhao jszhao]![yeah.net
<http://yeah.net> &= lt;owner-chemistry++ccl.net
<mailto:owner-chemistry++ccl.net>> wrote:


=C2=A0 =C2=A0 Sent to CCL by: Jinsong Zhao [jszhao]*[yeah.net <http://yeah.net>]
=C2=A0 =C2=A0 Hello,

=C2=A0 =C2=A0 I just hope to get a credible code, and then read it. So I do= n't
=C2=A0 =C2=A0 care about the binary release with plenty of new features.
=C2=A0 =C2=A0 Regards,
=C2=A0 =C2=A0 Jinsong

=C2=A0 =C2=A0 On 2014/4/16 0:35, Daniel Jana dfjana,,gmail.com <http://gmail.com>
=C2=A0 =C2=A0 wrote:


=C2=A0 =C2=A0 =C2=A0 =C2=A0 Sent to CCL by: Daniel Jana [dfjana**gmail.com <http://gmail.com>]
=C2=A0 =C2=A0 =C2=A0 =C2=A0 Hello,

=C2=A0 =C2=A0 =C2=A0 =C2=A0 The author of Mopac does not make immediately c= lear on the website
=C2=A0 =C2=A0 =C2=A0 =C2=A0 which subversion you are downloading. The file = is updated when a new
=C2=A0 =C2=A0 =C2=A0 =C2=A0 version comes out, but the name stays the same.= As such, downloads
=C2=A0 =C2=A0 =C2=A0 =C2=A0 done in different moments may end up being diff= erent patch levels of
=C2=A0 =C2=A0 =C2=A0 =C2=A0 Mopac.

=C2=A0 =C2=A0 =C2=A0 =C2=A0 But I agree with Mark, why not do things proper= ly and download
=C2=A0 =C2=A0 =C2=A0 =C2=A0 it from
=C2=A0 =C2=A0 =C2=A0 =C2=A0 the website? It's free and you are sure you= download the latest
=C2=A0 =C2=A0 =C2=A0 =C2=A0 version of the program (and with no malware att= ached).

=C2=A0 =C2=A0 =C2=A0 =C2=A0 Best,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 Daniel

=C2=A0 =C2=A0 =C2=A0 =C2=A0 On 16 April 2014 01:38, Jinsong Zhao jszhao/ayeah.net
=C2=A0 =C2=A0 =C2=A0 =C2=A0 <http://ayeah.net>
=C2=A0 =C2=A0 =C2=A0 =C2=A0 <owner-chemistry+*+ccl.net <http://ccl.net>> wrote:


=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Sent to CCL by: Jinsong Zhao [jsz= hao++yeah.net
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 <http://yeah.net>]
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Hi there,

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 I have googled and found that the= re are various copy of
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Mopac6 and Mopac7
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 code with different patch level. = However, the reliability
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 can not be
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 justified. Thus, I am wondering w= hether there is a copy of
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Mopac6 and/or
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Mopac7 that are considered as cre= dible by you, the
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 computational chemist.
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Thank you very much for any hints= .

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Best wishes,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Jinsong

--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel++gmail.com <m= ailto:jmmckel++= gmail.com>



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--047d7b3398c91fb96804f7507d33-- From owner-chemistry@ccl.net Fri Apr 18 12:11:00 2014 From: "masaume gharabaghi gharabaghimasume66\a/gmail.com" To: CCL Subject: CCL:G: how print diagonalize matrix in gaussian out put Message-Id: <-49941-140418120342-12044-NOMRagMlHv97xt5EuExcvQ : server.ccl.net> X-Original-From: "masaume gharabaghi" Date: Fri, 18 Apr 2014 12:03:41 -0400 Sent to CCL by: "masaume gharabaghi" [gharabaghimasume66(_)gmail.com] i need diagonalizing matrix to be printed in out put file of Gaussian but i dont know how, please help me. masume gharabaghi gharabaghimasume66{:}gmail.com