From chemistry-request@server.ccl.net Tue Sep 11 09:37:12 2001 Received: from femail33.sdc1.sfba.home.com ([24.254.60.23]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8BDbCM00721 for ; Tue, 11 Sep 2001 09:37:12 -0400 Received: from C1353359A ([65.4.172.51]) by femail33.sdc1.sfba.home.com (InterMail vM.4.01.03.20 201-229-121-120-20010223) with SMTP id <20010911133707.WCVP3869.femail33.sdc1.sfba.home.com@C1353359A> for ; Tue, 11 Sep 2001 06:37:07 -0700 Message-ID: <001801c13ac6$bd5c4140$33ac0441@sttln1.wa.home.com> Reply-To: "Mark A. Thompson" From: "Mark A. Thompson" To: Subject: The PM5 method? Date: Tue, 11 Sep 2001 06:36:19 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0015_01C13A8C.10CB5CC0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 This is a multi-part message in MIME format. ------=_NextPart_000_0015_01C13A8C.10CB5CC0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Has the new "PM5" method been described in the literature anywhere? Mark http://www.planaria-software.com ------=_NextPart_000_0015_01C13A8C.10CB5CC0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Has the new "PM5" method been = described=20 in the literature anywhere?

Mark

http://www.planaria-software.co= m

------=_NextPart_000_0015_01C13A8C.10CB5CC0-- From chemistry-request@server.ccl.net Tue Sep 11 09:42:11 2001 Received: from cecalc.ula.ve ([150.185.138.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8BDg0M00818 for ; Tue, 11 Sep 2001 09:42:02 -0400 Received: from cecalc.ula.ve (eolos.cecalc.ula.ve [150.185.138.22]) by cecalc.ula.ve (8.9.3/8.9.3) with ESMTP id KAA21084; Tue, 11 Sep 2001 10:18:34 -0300 Sender: risea@cecalc.ula.ve Message-ID: <3B9E1576.EEB53688@cecalc.ula.ve> Date: Tue, 11 Sep 2001 10:45:26 -0300 From: Raul Isea X-Mailer: Mozilla 4.61 [en] (X11; I; AIX 4.2) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Second Latin-American Course in Merida, Venezuela Content-Type: multipart/alternative; boundary="------------1FEEA995AA74512D496FD211" --------------1FEEA995AA74512D496FD211 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, The Center for Scientific Research of Universidad de Los Andes (CeCalCULA, http://www.cecalc.ula.ve) announces the Second Latin-American Course on Parallel and High Performance Computing, to be held in Mérida, Venezuela, from December 3 to 7, 2001. This course is aimed to undergraduated, postdoctoral, Ph.D. students and junior research faculty working in computational areas related to Chemistry, Physics, Mathematics, Biology, surface science, catalysis and other related sciences. Participants are expected to have basic theoretical knowledge on computational sciences. This year, Grid Computing, a novel paradigm aiming to exploit a large number of resources geographically distributed through the Internet, will be the main focus of the course. Professors: John Boisseau - Texas Advanced Computing Center, USA Jack Dongarra - University of Tennessee & Oak Ridge National Lab, USA Barton Miller - University of Wisconsin Henry Casanova - University of California, USA Ben Segal - CERN, Switzerland. Antonio Redondo - Los Alamos, USA Z. Hong Zhou - University of Texas - Health Science Center, USA Gustavo Scuseria - Rice University, USA Alfonso Muñoz - Universidad de la Laguna, Spain Reinaldo Pis Diez - La Plata, Argentina Victor Pereyra - Weidlinger Associates, USA José Castillo - San Diego State University, USA Registration The registration fee, US$500, covers lecture notes and social events. More information can be found at http://www.cecalc.ula.ve/elpcar2/planilla00.html Scholarships A reduced number of scholarships covering the registration fee will be available. Overseas participants are encouraged to apply. Applications should include a curriculum vitae and a letter of recommendation written by the supervisor. Exhibits Booths are available to sponsors of this event. Companies offering services and/or products related to high performance computing, distributed computing, database integration, bioinformatics, and other technologies, that could benefit from exhibiting, are encouraged to contact us at elpcar2@cecalc.ula.ve. Posters Poster presentations will be chosen from abstracts received and approved. Each participant is encouraged to submit one abstract. You MUST submit your abstract by E-mail (elpcar2@cecalc.ula.ve). For further information please send your inquiries to elpcar2@cecalc.ula.ve or http://www.cecalc.ula.ve/elpcar2/abstracts.html Deadlines - Application form: October 30th 2001 Notification: November 5th 2001 Registration Fee Payment: October 30th 2001 Poster submission: October 30th 2001 Sponsors CONICIT FUNDACITE-Mérida SUN de VENEZUELA SILICON GRAPHICS de VENEZUELA IBM de VENEZUELA Additional information can be found at the Course's web site, at http://www.cecalc.ula.ve/elpcar2/ -- Dr. Raul Isea Ph. D. in Chemistry Email: risea@cecalc.ula.ve; lrisea@yahoo.com http://www.cecalc.ula.ve/~risea --------------1FEEA995AA74512D496FD211 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers,

The Center for Scientific Research of Universidad de Los Andes
(CeCalCULA, http://www.cecalc.ula.ve) announces the
Second Latin-American Course on Parallel and High Performance Computing,
to be held in Mérida, Venezuela, from December 3 to 7, 2001.

This course is aimed to undergraduated, postdoctoral, Ph.D. students and junior research
faculty working in computational areas related to Chemistry, Physics, Mathematics, Biology,
surface science, catalysis and other related sciences. Participants are expected to have
basic theoretical knowledge on computational sciences. This year, Grid Computing,
a novel paradigm aiming to exploit a large number of resources
geographically distributed through the Internet, will be the main focus of the course.

Professors:
John Boisseau - Texas Advanced Computing Center, USA
Jack Dongarra - University of Tennessee & Oak Ridge National Lab, USA
Barton Miller - University of Wisconsin
Henry Casanova - University of California, USA
Ben Segal - CERN, Switzerland.
Antonio Redondo - Los Alamos, USA
Z. Hong Zhou - University of Texas - Health Science Center, USA
Gustavo Scuseria - Rice University, USA
Alfonso Muñoz - Universidad de la Laguna, Spain
Reinaldo Pis Diez - La Plata, Argentina
Victor Pereyra - Weidlinger Associates, USA
José Castillo - San Diego State University, USA

Registration
The registration fee, US$500, covers lecture notes and social events. More information
can be found at http://www.cecalc.ula.ve/elpcar2/planilla00.html

Scholarships
A reduced number of scholarships covering the registration fee will be available. Overseas participants
are encouraged to apply. Applications should include a curriculum vitae and a letter of recommendation
written by the supervisor.

Exhibits
Booths are available to sponsors of this event. Companies offering services and/or products related
to high performance computing, distributed computing, database integration, bioinformatics,
and other technologies, that could benefit from exhibiting, are encouraged to contact us
at elpcar2@cecalc.ula.ve.

Posters
Poster presentations will be chosen from abstracts received and approved. Each participant
is encouraged to submit one abstract. You MUST submit your abstract by E-mail
(elpcar2@cecalc.ula.ve). For further information please send your
inquiries to elpcar2@cecalc.ula.ve or http://www.cecalc.ula.ve/elpcar2/abstracts.html

Deadlines - Application form: October 30th 2001
Notification: November 5th 2001
Registration Fee Payment: October 30th 2001
Poster submission: October 30th 2001

Sponsors
CONICIT
FUNDACITE-Mérida
SUN de VENEZUELA
SILICON GRAPHICS de VENEZUELA
IBM de VENEZUELA

Additional information can be found at the
Course's web site, at http://www.cecalc.ula.ve/elpcar2/

-- 
Dr. Raul Isea
Ph. D. in Chemistry
Email: risea@cecalc.ula.ve;  lrisea@yahoo.com
http://www.cecalc.ula.ve/~risea

--------------1FEEA995AA74512D496FD211-- From chemistry-request@server.ccl.net Tue Sep 11 12:09:32 2001 Received: from po.cwru.edu (root@[129.22.4.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8BG9W302358 for ; Tue, 11 Sep 2001 12:09:32 -0400 Received: from gavin (chem51286.CHEM.CWRU.Edu [129.22.129.217]) by po.cwru.edu with SMTP (8.11.6+cwru/CWRU-3.8) id f8BG87A06095; Tue, 11 Sep 2001 12:08:07 -0400 (EDT) (from hxt10@po.cwru.edu) Message-ID: <004401c13adc$9ec65a20$d9811681@cwru.edu> Reply-To: "Hui-Hsu \(Gavin\) Tsai" From: "Hui-Hsu \(Gavin\) Tsai" To: Cc: "Phillip D. Matz" , , , Subject: TDDFT Date: Tue, 11 Sep 2001 12:12:53 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0041_01C13ABB.15726B40" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2479.0006 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2479.0006 This is a multi-part message in MIME format. ------=_NextPart_000_0041_01C13ABB.15726B40 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi CCLers, Two days ago, I posted a question about TDDFT. The original email is Hi CCLers, We have a question about excited state calculations by using G98W. In the excited state calculation (such as TDDFT), are the coefficients = normalized? Why is the sum of the squared coefficients not equal to 1.0 and sometimes smaller than 0.5?=20 Here is the output of TDDFT calculations of water...=20 Excitation energies and oscillator strengths: =20 Excited State 1: Singlet-B1 8.0068 eV 154.85 nm f=3D0.0142 3 -> 14 -0.01126 5 -> 6 0.69120 5 -> 11 0.01351 This state for optimization and/or second-order correction. Total Energy, E(RPA) =3D -76.1254896781 =20 Copying the excited state density for this state as the 1-particle = RhoCI density. =20 Excited State 2: Singlet-A2 10.0437 eV 123.44 nm f=3D0.0000 5 -> 7 0.70034 5 -> 8 -0.01585 5 -> 12 0.01756 The water example shows that the sum of the squared coefficients is = about just 0.5. Should we normalize the coefficients by ourselves?=20 =20 Hese is the response from Gaussian. Since the alpha and beta excitation manifold will be identical when starting from an RHF reference only the alpha excitations are detailed. So you are getting half of the wavefunction and it should normalize to a little less than 0.5 because only the largest coefficients are = displayed. When you start from a UHF reference then both the alpha and beta manifolds must be displayed because they are generally different. ------=_NextPart_000_0041_01C13ABB.15726B40 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi CCLers,

Two days ago, I posted a question about = TDDFT.

The original email is

Hi CCLers,

We = have a=20 question about excited state calculations by using G98W.
In = the=20 excited state calculation (such as TDDFT), are the coefficients=20 normalized?
Why is the sum of the squared coefficients not equal to=20 1.0
and sometimes smaller than 0.5?=20

Here is the output = of TDDFT=20 calculations of water...

Excitation energies and = oscillator=20 strengths:

Excited State   1:  =20 Singlet-B1     8.0068 eV 154.85 nm =20 f=3D0.0142
       3 ->=20 14       =20 -0.01126
       5 -> =20 6        =20 0.69120
       5 ->=20 11         0.01351
This = state=20 for optimization and/or second-order correction.
Total Energy, = E(RPA)=20 =3D -76.1254896781
Copying the excited = state=20 density for this state as the 1-particle RhoCI=20 density.

Excited State   2:  =20 Singlet-A2    10.0437 eV 123.44 nm =20 f=3D0.0000
       5 -> =20 7        =20 0.70034
       5 -> =20 8       =20 -0.01585
       5 ->=20 12         0.01756

The water example shows = that the sum=20 of the squared coefficients is about just 0.5.

Should we normalize the = coefficients=20 by ourselves?

Hese is the response from=20 Gaussian.

Since the alpha and beta excitation manifold will be identical=20 when
starting from an RHF reference only the alpha excitations are=20 detailed.
So you are getting half of the wavefunction and it should = normalize=20 to
a little less than 0.5 because only the largest coefficients are=20 displayed.

When you start from a UHF reference then both = the alpha=20 and beta
manifolds must be displayed because they are generally=20 different.

------=_NextPart_000_0041_01C13ABB.15726B40-- From chemistry-request@server.ccl.net Tue Sep 11 15:37:10 2001 Received: from red.CACheSoftware.com ([12.17.172.66]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8BJbA305435 for ; Tue, 11 Sep 2001 15:37:10 -0400 Received: from daveg.cachesoftware.com (DAVEG-LIFEBOOK.cachesoftware.com [192.168.110.12]) by red.CACheSoftware.com (8.11.2/8.9.3/3) with ESMTP id f8BJdOo10496 for ; Tue, 11 Sep 2001 12:39:24 -0700 Message-Id: <5.1.0.14.0.20010911115021.03205d70@12.17.172.66> X-Sender: daveg@12.17.172.66 X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Tue, 11 Sep 2001 12:40:48 -0700 To: chemistry@ccl.net From: David Gallagher Subject: Re: The PM5 method? In-Reply-To: <001801c13ac6$bd5c4140$33ac0441@sttln1.wa.home.com> Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_13450540==_.ALT" --=====================_13450540==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Dr James Stewart (author of MOPAC) gave a presentation on PM5 at the Chicago ACS on August 28, 2001. He stated that PM5, now includes ALL main group elements in one method, adding Li, Be, B, Na, Mg, K, Ca, etc. PM5 is also claimed to be significantly more accurate than PM3 or AM1 for heats of formation. However, the actual improvement in accuracy varies by element. The average unweighted errors in absolute heats of formation (kcal/mol) for each method compared to experiment is approximately as shown below. The averages are based on all elements previously published by Stewart for PM3 and AM1, and for all main group elements for PM5. Of course, relative errors are typically much smaller. AM1 16.4 kcals/mol PM3 20.4 kcals/mol PM5 5.6 kcals/mol (preliminary results) PM5 works with the COSMO solvation field and on systems of up to 20,000 atoms when using the linear scaling option. Fujitsu is currently testing a beta version of PM5 at present. The PM5 method will be available in CAChe at the end of this month (September), and also in a new release of MOPAC 2002 in the near future, when more information should become available. David Gallagher Fujitsu (www.cachesoftware.com/cache5/) At 06:36 AM 9/11/2001 -0700, Mark A. Thompson wrote: > >Has the new "PM5" method been described in the literature anywhere? > >Mark > > > >http://www.planaria-software.com > --=====================_13450540==_.ALT Content-Type: text/html; charset="us-ascii" Dr James Stewart (author of MOPAC) gave a presentation on PM5 at the Chicago ACS on August 28, 2001.

He stated that PM5, now includes ALL main group elements in one method, adding Li, Be, B, Na, Mg, K, Ca, etc.

PM5 is also claimed to be significantly more accurate than PM3 or AM1 for heats of formation. However, the actual improvement in accuracy varies by element. The average unweighted errors in absolute heats of formation (kcal/mol) for each method compared to experiment is approximately as shown below. The averages are based on all elements previously published by Stewart for PM3 and AM1, and for all main group elements for PM5. Of course, relative errors are typically much smaller.

AM1       16.4 kcals/mol
PM3       20.4 kcals/mol
PM5        5.6 kcals/mol (preliminary results)

PM5 works with the COSMO solvation field and on systems of up to 20,000 atoms when using the linear scaling option.

Fujitsu is currently testing a beta version of PM5 at present. The PM5 method will be available in CAChe at the end of this month (September), and also in a new release of MOPAC 2002 in the near future, when more information should become available.

David Gallagher
Fujitsu (www.cachesoftware.com/cache5/)

At 06:36 AM 9/11/2001 -0700, Mark A. Thompson wrote:

Has the new "PM5" method been described in the literature anywhere?

Mark

http://www.planaria-software.com

--=====================_13450540==_.ALT-- From chemistry-request@server.ccl.net Tue Sep 11 12:14:48 2001 Received: from osiris.uah.es ([130.206.80.98]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8BGEl302489 for ; Tue, 11 Sep 2001 12:14:48 -0400 Received: from uah.es ([212.128.17.77]) by osiris.uah.es with Microsoft SMTPSVC(5.0.2195.3779); Tue, 11 Sep 2001 18:14:06 +0200 Message-ID: <3B9E3844.2020102@uah.es> Date: Tue, 11 Sep 2001 18:13:56 +0200 From: Antonio Morreale Reply-To: antonio.morreale@uah.es Organization: Universidad de =?ISO-8859-1?Q?Alcal=E1?= de Henares User-Agent: Mozilla/5.0 (Macintosh; U; PPC; en-US; rv:0.9.1) Gecko/20010607 Netscape6/6.1b1 X-Accept-Language: en,es-ES MIME-Version: 1.0 To: chemistry@ccl.net Subject: Two close energy states Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-OriginalArrivalTime: 11 Sep 2001 16:14:06.0817 (UTC) FILETIME=[C8250510:01C13ADC] Dear all, When doing some optimization, the energy values flutuates between two close values alternatively. As far as I know, it seems like there are two close energy states and the optimization algorithm is not able to choose for one. Is there any way to solve this problem? Thanks, Antonio -- ======================================= = Antonio Morreale = = Departamento de Química Orgánica = = Universidad de Alcalá = = Ctra. Madrid-Barcelona Km. 33,600 = = Alcalá de Henares = = 28871 Madrid = = Spain = = Tlf. + 34 91 885 46 49 = = Fax. + 34 91 885 46 86 = = email: antonio.morreale@uah.es = =======================================