Hi George

Using IOp(6/8=3D1) will print the density mat= rix in what the program calls 'the normal amount'. IOp(6/8=3D3) will print = it verbosely if you need all the extra info. I have tried this option only = with HF calculations, it should work with CI calculations as well.

= Hope this helps

Joaquin

PS To all the participants: Please wr= ite summaries when suitable; the usual format was to use the word SUMMARY o= n the subject line along with the subject of the thread, this makes it easi= er to find. Thanks

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Joaquin Barroso-Flores, Ph= . D.
Facultatea de Chimie, Universitatea Babes-Bolyai
Cluj-Napoca, Ro= mania

-> http://joaquinbarroso.com -> http://joaquinbarroso.wordpress.com

joaqu= inbarroso''a''chem.ubbcluj.ro
joaquin.barroso''a''gmail.com

"Blogastronom=EDa": http://joaquinbarroso.blogspot.com
= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D

<= hr size=3D"1">De: Georg Le= fkidis lefkidis-.-physik.uni-kl.de <owner-chemistry[*]ccl.net>
Para: "Flores, Joaquin Barroso = " <joaco_barroso[*]yahoo.com>
E= nviado: jueves, 1 de octubre, 2009 10:39:58
Asunto: CCL:G: SAC-CI: density matrix

=0A=0A=0A =0A =0A=0A=0A=0A=0A

=0A=0AHello everyone,

=0A=0A

&nbs= p;

=0A=0A

I have been wonder= ing whether it is possible=0Ato extract the density matrix out of the SAC-C= I states. The keyword e.g. SINGLE=3D(NSTATES=3D(2,2,2,2),DENSITY)=0Ain Gaus= sian combined with ALLPROPERTIES does Mulliken analysis and does not=0Aprin= t the density matrix D, but the population matrix instead P.

= =0A=0A

=0A=0A=

Does anyone know of a method to= extract the=0Adensity matrix?

=0A=0A

Best regards

=0A=0A

George

=0A=0A

--= ----------------------------------------------------------------- =0A=0A

Dr. Georg Lefkidis

=0A=0A

Dept. of Physics

=0A=0A

University of K= aiserslautern

=0A=0A

= PO Box 3049

=0A=0A

67653 Kaiserslautern =0A=0A

e-mail: lefkidis(at)physik(dot)uni(dash)kl(d= ot)de

=0A=0A

Tel.: +49 631 205 3207

=0A=0A

-------------------------------------------------------= ------------

=0A=0A

=0A= =0A

Dear Colleagues, My favourite is (even if he is already dead): August Comte "Every attempt to employ mathematical methods in the study of chemical questions must be considered profoundly irrational and contrary to the spirit of chemistry.... if mathematical analysis should ever hold a prominent place in chemistry -- an aberration which is happily almost impossible -- it would occasion a rapid and widespread degeneration of that science." http://home.att.net/~quotations/science.html I would happy, if someone might send me it in French! Best wishes, András Borosy "Dr. Dallos Andras" <dallos ~ almos.vein.hu> 08.07.2009 10:50 To <andras.borosy ~ givaudan.com> cc Subject Re: mathematical methods in the study of chemical questions :-) Every attempt to employ mathematical methods in the study of chemical questions must be considered profoundly irrational and contrary to the spirit of chemistry.... if mathematical analysis should ever hold a prominent place in chemistry -- an aberration which is happily almost impossible -- it would occasion a rapid and widespread degeneration of that science. - Auguste Comte "Sengen Sun sengensun]*[yahoo.com" <owner-chemistry ~ ccl.net> Sent by: owner-chemistry+andras.borosy==givaudan.com ~ ccl.net 28.09.2009 21:51 Please respond to "CCL Subscribers" <chemistry ~ ccl.net> To "Borosy, Andras " <andras.borosy ~ givaudan.com> cc Subject CCL: Who is the best philosopher(s) of science now? Sent to CCL by: Sengen Sun [sengensun : yahoo.com]

Reeves is indeed one of my favorite philosophers and greatest scientists. But I am critical. Some of his quotes in the following paragraph should be interesting to computational scientists: . http://science.ca/scientists/scientistprofile.php?pID=213&pg=2 . "You always need to start with an observation," says Reeves. "Mathematics alone can do nothing about knowing the real world. It cannot even tell you what is the number of dimensions you feel." First comes the observation, he says, then the theory. Ultimately, the theory allows us to do calculations that lead to more observations that confirm or improve the theory . "Mathematics alone can do nothing about knowing the real world?" This quote contradicts what I said in my ppt slides archived in CCL: http://ccl.net/cca/documents/ConcertedCycloadditons_2/ . I "Demonstrated solid examples that computational chemistry is useful in the understanding of chemical phenomena that cannot be understood otherwise." (Page 24 in my slides) . In 1998, after I played the puzzles of concerted cycloadditions for about 17-18 years, I discovered by computations that in many cycloadditions, one of the reactants force the other to change its polarity during collision, forming cycloadduct of "weird" regioselectivity. The "weird" regioselectivity had puzzled and stimulated 2-3 generations of the world-best chemists. My computational results have been rejected by many journals and remain unpublishable . Polanyi would say: "either it's no good or it's too new.... You're going to be tested when you suggest anything new" . One of my paper referees said: "you cannot make such a groundless claim without experimental evidence." My answer to the referee is: "Why has Hoffmann published many hypothetical molecules then?". I was then rejected without any further information: "I am sorry we cannot accept your paper. I hope you can understand" . I am actually very exhausted in this struggling. The suggestions I got before from this list were to consult Houk, Hoffmann, Bader, Polanyi... But I declined these choices as I want to be myself . I am seeking any open suggestions about a scientific experiment that can be possibly used to prove the polarity reversal of a molecule caused by molecular collisions . Thanks to every one for attention. Sengenhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlJob: http://www.ccl.net/jobs http://www.ccl.net/spammers.txt--=_alternative 002B7A2AC1257643_Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleagues, My favourite is (even if he is already dead): August Comte <table width=100%> <tr> <td width=100%>"Every attempt to employ mathematical methods in   the study of chemical questions must be considered profoundly irrational and contrary to the spirit   of chemistry.... if mathematical analysis should   ever hold a prominent place in chemistry -- an     aberration which is happily almost impossible --   it would occasion a rapid and widespread           degeneration of that science." http://home.att.net/~quotations/science.html I would happy, if someone might send me it in French! Best wishes, András Borosy <table width=100%> <tr valign=top> <td width=40%>"Dr. Dallos Andras" <dallos ~ almos.vein.hu> 08.07.2009 10:50 <td width=59%> <table width=100%> <tr valign=top> <td> <div align=right>To</div> <td><andras.borosy ~ givaudan.com> <tr valign=top> <td> <div align=right>cc</div> <td> <tr valign=top> <td> <div align=right>Subject</div> <td>Re: mathematical methods in  the study of chemical questions :-)</table> <table> <tr valign=top> <td> <td></table> </table> <table width=100%> <tr> <td width=100%><tt>Every attempt to employ mathematical methods in   the study of chemical questions must be considered profoundly irrational and contrary to the spirit   of chemistry.... if mathematical analysis should   ever hold a prominent place in chemistry -- an     aberration which is happily almost impossible --   it would occasion a rapid and widespread           degeneration of that science.    </tt></table> <table width=100%> <tr> <td width=100%><tt>- Auguste Comte</tt></table> <tt> </tt></table> <table width=100%> <tr valign=top> <td width=40%>"Sengen Sun sengensun]*[yahoo.com" <owner-chemistry ~ ccl.net> Sent by: owner-chemistry+andras.borosy==givaudan.com ~ ccl.net 28.09.2009 21:51 <table border> <tr valign=top> <td bgcolor=white> <div align=center>Please respond to "CCL Subscribers" <chemistry ~ ccl.net></div></table> <td width=59%> <table width=100%> <tr valign=top> <td> <div align=right>To</div> <td>"Borosy, Andras " <andras.borosy ~ givaudan.com> <tr valign=top> <td> <div align=right>cc</div> <td> <tr valign=top> <td> <div align=right>Subject</div> <td>CCL: Who is the best philosopher(s) of science now?</table> <table> <tr valign=top> <td> <td></table> </table> <tt> Sent to CCL by: Sengen Sun [sengensun : yahoo.com] > >  > If bias is tolerated, as I am French and you are Canadian I > will suggest Hubert Reeves... >  VL > >>   Reeves is indeed one of my favorite philosophers and greatest scientists. But I am critical. Some of his quotes in the following paragraph should be interesting to computational scientists: . http://science.ca/scientists/scientistprofile.php?pID=213&pg=2 . "You always need to start with an observation," says Reeves. "Mathematics alone can do nothing about knowing the real world. It cannot even tell you what is the number of dimensions you feel." First comes the observation, he says, then the theory. Ultimately, the theory allows us to do calculations that lead to more observations that confirm or improve the theory . "Mathematics alone can do nothing about knowing the real world?" This quote contradicts what I said in my ppt slides archived in CCL: http://ccl.net/cca/documents/ConcertedCycloadditons_2/ . I "Demonstrated solid examples that computational chemistry is useful in the understanding of chemical phenomena that cannot be understood otherwise." (Page 24 in my slides) . In 1998, after I played the puzzles of concerted cycloadditions for about 17-18 years, I discovered by computations that in many cycloadditions, one of the reactants force the other to change its polarity during collision, forming cycloadduct of "weird" regioselectivity. The "weird" regioselectivity had puzzled and stimulated 2-3 generations of the world-best chemists. My computational results have been rejected by many journals and remain unpublishable . Polanyi would say: "either it's no good or it's too new....  You're going to be tested when you suggest anything new" . One of my paper referees said: "you cannot make such a groundless claim without experimental evidence." My answer to the referee is: "Why has Hoffmann published many hypothetical molecules then?". I was then rejected without any further information: "I am sorry we cannot accept your paper. I hope you can understand" . I am actually very exhausted in this struggling. The suggestions I got before from this list were to consult Houk, Hoffmann, Bader, Polanyi... But I declined these choices as I want to be myself . I am seeking any open suggestions about a scientific experiment that can be possibly used to prove the polarity reversal of a molecule caused by molecular collisions . Thanks to every one for attention. Sengen <br<br<br <br      http://www.ccl.net/cgi-bin/ccl/send_ccl_message <br      http://www.ccl.net/cgi-bin/ccl/send_ccl_message <br      http://www.ccl.net/chemistry/sub_unsub.shtml <br <br<br <br <br      http://www.ccl.net/spammers.txt <br </tt>

-- Dr. pascal Boulet, computational chemist Laboratoire Chimie Provence, UMR 6264 University of Aix-Marseille I Avenue Escadrille Normandie-Niemen 13397 Marseille Cedex 20 France ********** Tel. (+33) (0)491.63.71.17 Fax. (+33) (0)491.63.71.11 ********** http://www.lc-provence.fr http://allos.up.univ-mrs.fr/boulet %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

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