From owner-chemistry@ccl.net Fri Mar 30 08:57:00 2007 From: "Marianna Fanti marianna.fanti-.-unibo.it" To: CCL Subject: CCL: semiempirical single & double excitations? Message-Id: <-33930-070330063021-20201-HWNlAqDN70twZqtL+rdBHw{}server.ccl.net> X-Original-From: "Marianna Fanti" Date: Fri, 30 Mar 2007 06:30:17 -0400 Sent to CCL by: "Marianna Fanti" [marianna.fanti|*|unibo.it] Hi. I'm looking for a semiempirical package with spectroscopic parametrization (INDO/S for instance) able to handle single AND double excitations when doing the CI. Is there any around? It seems that all the available packages are limited to single excitations (CIS). I will summarize. Marianna -- ----------------------------------------------------------------- Marianna Fanti, PhD, Dip. di Chimica "G. Ciamician" University of Bologna, via Selmi 2, I-40126 Bologna, Italy, Fax: +39-0512099456 Phone +39-0512099521, http://www.ciam.unibo.it/models/mari ----------------------------------------------------------------- From owner-chemistry@ccl.net Fri Mar 30 10:24:00 2007 From: "Pierre Archirel pierre.archirel=lcp.u-psud.fr" To: CCL Subject: CCL: double excitations in semiempirical theories Message-Id: <-33931-070330101613-26457-hmBQyYzyn33IWQ2ywAWb+g:-:server.ccl.net> X-Original-From: "Pierre Archirel" Date: Fri, 30 Mar 2007 10:16:09 -0400 Sent to CCL by: "Pierre Archirel" [pierre.archirel * lcp.u-psud.fr] This is an answer to Marianna Fanti: I think that double excitations are contradictory with the semi-empirical philosophy: 1- the basic ansatz is that the wave function is a single determinant, the hamiltonian is parametrised so as to yield exact experimental values for the ground state of a list of molecules. 2- this means that electron correlation implicitely lies in the parametrisation and that CI of the doubles would be redundant. I am sure that this CID would lower the energy, but I do not see any ground for doing it. This is also true for excited states. 3- I conclude that the only way of performing a CI of the doubles in the right way would be to reoptimise the paramaters in this frame. Maybe it is what you want to do. P.A. From owner-chemistry@ccl.net Fri Mar 30 11:40:00 2007 From: "John McKelvey jmmckel%a%gmail.com" To: CCL Subject: CCL: semiempirical single & double excitations? Message-Id: <-33932-070330111905-20281-s3MeTf3BJvDvEX8NgB5rVw]-[server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_74820_18042692.1175264295745" Date: Fri, 30 Mar 2007 09:18:15 -0500 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel##gmail.com] ------=_Part_74820_18042692.1175264295745 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Marianna, ORCA [free] should be able to do this. Also, since INDO/S was parameterized using CIS, including doubles will likely blue shift transitions. Best regards, John McKelvey On 3/30/07, Marianna Fanti marianna.fanti-.-unibo.it < owner-chemistry/a\ccl.net> wrote: > > > Sent to CCL by: "Marianna Fanti" [marianna.fanti|*|unibo.it] > Hi. > > I'm looking for a semiempirical package with spectroscopic parametrization > (INDO/S for instance) able to handle single AND double excitations when > doing the CI. > > Is there any around? It seems that all the available packages are limited > to single excitations (CIS). > > I will summarize. > > Marianna > -- > ----------------------------------------------------------------- > Marianna Fanti, PhD, Dip. di Chimica "G. Ciamician" University of > Bologna, via Selmi 2, I-40126 Bologna, Italy, Fax: +39-0512099456 > Phone +39-0512099521, http://www.ciam.unibo.it/models/mari > -----------------------------------------------------------------> > > > ------=_Part_74820_18042692.1175264295745 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Marianna,

ORCA [free] should be able to do this.  Also, since INDO/S was parameterized using CIS, including doubles will likely blue shift transitions.

Best regards,

John McKelvey

On 3/30/07, Marianna Fanti marianna.fanti-.-unibo.it <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: "Marianna  Fanti" [marianna.fanti|*|unibo.it]
Hi.

I'm looking for a semiempirical package with spectroscopic parametrization (INDO/S for instance) able to handle single AND double excitations when doing the CI.

Is there any around? It seems that all the available packages are limited to single excitations (CIS).

I will summarize.

Marianna
--
-----------------------------------------------------------------
Marianna Fanti, PhD, Dip. di Chimica "G. Ciamician" University of
Bologna, via Selmi 2, I-40126 Bologna, Italy, Fax: +39-0512099456
Phone +39-0512099521, http://www.ciam.unibo.it/models/mari
-----------------------------------------------------------------



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------=_Part_74820_18042692.1175264295745-- From owner-chemistry@ccl.net Fri Mar 30 12:14:00 2007 From: "Greg Pearl greg.pearl++acdlabs.com" To: CCL Subject: CCL: semiempirical single & double excitations? Message-Id: <-33933-070330112623-20692-RwpEagErFwFbICpQH7r4ng-,-server.ccl.net> X-Original-From: "Greg Pearl" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 30 Mar 2007 10:55:56 -0400 MIME-Version: 1.0 Sent to CCL by: "Greg Pearl" [greg.pearl(a)acdlabs.com] The ZINDO code developed by Mike Zerner had that functionality. Not sure how you can get that code these days but would start by contacting The Quantum Theory project at University of Florida www.qtp.ufl.edu -- Greg M. Pearl, PhD PhysChem Product Manager ACD/Labs (215) 855-2606 -----Original Message----- > From: owner-chemistry###ccl.net [mailto:owner-chemistry###ccl.net] Sent: Friday, March 30, 2007 6:30 AM To: Greg Pearl Subject: CCL: semiempirical single & double excitations? Sent to CCL by: "Marianna Fanti" [marianna.fanti|*|unibo.it] Hi. I'm looking for a semiempirical package with spectroscopic parametrization (INDO/S for instance) able to handle single AND double excitations when doing the CI. Is there any around? It seems that all the available packages are limited to single excitations (CIS). I will summarize. Marianna -- ----------------------------------------------------------------- Marianna Fanti, PhD, Dip. di Chimica "G. Ciamician" University of Bologna, via Selmi 2, I-40126 Bologna, Italy, Fax: +39-0512099456 Phone +39-0512099521, http://www.ciam.unibo.it/models/mari -----------------------------------------------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Mar 30 12:50:00 2007 From: "John McKelvey jmmckel|,|gmail.com" To: CCL Subject: CCL: double excitations in semiempirical theories Message-Id: <-33934-070330120331-32456-v3oAgysm9gcjYmprNgE/qA---server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_77402_21901643.1175270588966" Date: Fri, 30 Mar 2007 11:03:08 -0500 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel(-)gmail.com] ------=_Part_77402_21901643.1175270588966 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello.. > From a purist point of view I agree with Pierre. However, Zerner, the major player in the INDO/S domain, was able to explain a lot of chemistry doing things with INDO/S beyond CIS. [ZINDO has the capability to do CIS, CISD, CISDT, CISDTQ, ..etc.] In fact there are times where CISD is necessary to get the orbital description of states correct, even though the energies may be incorrect. Further, there are occasions where getting the energies correct _requires_ CISD within INDO/S, as in describing solute-solvent dispersion energies where a double excitation is composed of a single excitation in the solute coupled with a single excitation in the solvent. My $0.02. Regards, John McKelvey On 3/30/07, Pierre Archirel pierre.archirel=lcp.u-psud.fr < owner-chemistry|*|ccl.net> wrote: > > > Sent to CCL by: "Pierre Archirel" [pierre.archirel * lcp.u-psud.fr] > This is an answer to Marianna Fanti: > I think that double excitations are contradictory with the semi-empirical > philosophy: > 1- the basic ansatz is that the wave function is a single determinant, the > hamiltonian is parametrised so as to yield exact experimental values for the > ground state of a list of molecules. > 2- this means that electron correlation implicitely lies in the > parametrisation and that CI of the doubles would be redundant. I am sure > that this CID would lower the energy, but I do not see any ground for doing > it. This is also true for excited states. > 3- I conclude that the only way of performing a CI of the doubles in the > right way would be to reoptimise the paramaters in this frame. Maybe it is > what you want to do. > P.A.> > > > ------=_Part_77402_21901643.1175270588966 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello..

From a purist point of view I agree with Pierre.

However, Zerner, the major player in the INDO/S domain, was able to explain a lot of chemistry doing things with INDO/S beyond CIS. [ZINDO has the capability to do CIS, CISD, CISDT, CISDTQ, ..etc.]  In fact there are times where CISD is necessary to get the orbital description of states correct, even though the energies may be incorrect.  Further, there are occasions where getting the energies correct _requires_ CISD within INDO/S, as in describing solute-solvent dispersion energies where a double excitation is composed of a single excitation in the solute coupled with a single excitation in the solvent.

My $0.02.

Regards,

John McKelvey

On 3/30/07, Pierre Archirel pierre.archirel=lcp.u-psud.fr < owner-chemistry|*|ccl.net> wrote:

Sent to CCL by: "Pierre  Archirel" [ pierre.archirel * lcp.u-psud.fr]
This is an answer to Marianna Fanti:
I think that double excitations are contradictory with the semi-empirical
philosophy:
1- the basic ansatz is that the wave function is a single determinant, the hamiltonian is parametrised so as to yield exact experimental values for the ground state of a list of molecules.
2- this means that electron correlation implicitely lies in the parametrisation and that CI of the doubles would be redundant. I am sure that this CID would lower the energy, but I do not see any ground for doing it. This is also true for excited states.
3- I conclude that the only way of performing a CI of the doubles in the right way would be to reoptimise the paramaters in this frame. Maybe it is what you want to do.
P.A.



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------=_Part_77402_21901643.1175270588966-- From owner-chemistry@ccl.net Fri Mar 30 13:28:00 2007 From: "Brenec brenec(~)rpi.edu" To: CCL Subject: CCL: Second Announcement - Emerging Technologies in Computational Chemistry Symposium at the Boston ACS meeting! Message-Id: <-33935-070330124857-28507-0v9w3FncpZbswS+Htd4IlA . server.ccl.net> X-Original-From: "Brenec" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0092_01C772C1.6CD68080" Date: Fri, 30 Mar 2007 11:49:08 -0500 MIME-Version: 1.0 Sent to CCL by: "Brenec" [brenec===rpi.edu] This is a multi-part message in MIME format. ------=_NextPart_000_0092_01C772C1.6CD68080 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Folks, Since the OAsys deadline for Boston is near for the COMP Division (April = 2nd), I thought it prudent to let you know that the COMP Division = Emerging Technologies in Computational Chemistry Award symposium is = looking for your application! This $1,000 Award is sponsored by = Schrodinger, Inc, and is designed to highlight and reward innovation in = the field of Computational Chemistry. Please submit your abstract to = OAsys and indicate the Emerging Technologies Symposium as your venue of = choice. A pre-screening of proposed talks will be evaluated by a panel = of experts, and the finalists will present their talks during the Award = Symposium session. The prize will be announced immediately following = the final talk. See: http://membership.acs.org/C/COMP/awards.html#Anchor-11481 for = additional details. Sincerely, Curt Breneman ACS COMP Division Treasurer Director, RECCR Cheminformatics Center RPI Chemistry 110 8th St Troy, NY 12180 ------=_NextPart_000_0092_01C772C1.6CD68080 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Folks,
 
Since the OAsys deadline for Boston is = near for the=20 COMP Division (April 2nd), I thought it prudent to let you know that the = COMP=20 Division Emerging Technologies in Computational Chemistry Award = symposium is=20 looking for your application!  This $1,000 Award is sponsored by=20 Schrodinger, Inc, and is designed to highlight and reward innovation in = the=20 field of Computational Chemistry.  Please submit your abstract=20 to OAsys and indicate the Emerging Technologies Symposium as your = venue of=20 choice.  A pre-screening of proposed talks will be evaluated by a = panel of=20 experts, and the finalists will present their talks during the Award = Symposium=20 session.  The prize will be announced immediately following the = final=20 talk.
 
See: http:/= /membership.acs.org/C/COMP/awards.html#Anchor-11481 for=20 additional details.
 
Sincerely,
 
Curt Breneman
ACS COMP Division = Treasurer
Director, RECCR Cheminformatics = Center
RPI Chemistry
110 8th St
Troy, NY 12180
 
------=_NextPart_000_0092_01C772C1.6CD68080-- From owner-chemistry@ccl.net Fri Mar 30 13:59:01 2007 From: "Jens Thomas j.m.h.thomas**dl.ac.uk" To: CCL Subject: CCL: Computational Chemistry Codes Workshop Message-Id: <-33936-070330130039-7218-rIiCCnFuDsqIIdIWZd4AHQ,,server.ccl.net> X-Original-From: Jens Thomas Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 30 Mar 2007 17:27:18 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Thomas [j.m.h.thomas++dl.ac.uk] Computational Chemistry Codes Workshop GAMESS-UK, DL_POLY and ChemShell CCLRC Daresbury Laboratory, April 11-13, 2007 This course provides instruction on how to use three Daresbury- supported software packages in computational chemistry that together span the quantum and classical domains, including background on the theoretical methods. The course is aimed at researchers who have some familiarity with computational methods and wish to pursue them in greater depth and gain hands-on experience in running calculations. The packages to be taught are: GAMESS-UK (a quantum electronic structure code) See www.cfs.dl.ac.uk, Tutors: Huub Van Dam, Graham Fletcher and Jens Thomas ChemShell (a scripting environment for coordinating QM/MM calculations), see www.chemshell.org Tutors: Paul Sherwood and Johannes Kaestner DL-POLY (molecular dynamics code). See www.ccp5.ac.uk/DL_POLY/ Tutors: Bill Smith and Ilian Todorov Further Information and Registration ==================================== For programme details and for the registration form please see the course home page: http://www.ccp1.ac.uk/comp_chem_course07/compchemcourse.shtml There is no registration charge. Accomodation: ============= Lodging is available at the Daresbury Hostel (call 01925 603117, or 01925 603349 to book). In addition, there is a list of alternative accomodations available through the event web site. Refreshments are available in the restaurant. Laptops ======= To help support these exercises we would appreciate it if attendees could bring along their own laptops. We will provide all the required software free of charge. For more information, contact Graham Fletcher (g.d.fletcher[]dl.ac.uk) From owner-chemistry@ccl.net Fri Mar 30 14:37:01 2007 From: "Brenec brenec(_)rpi.edu" To: CCL Subject: CCL: Announcement: Hewlett Packard Outstanding Junior Faculty Award program for the Boston ACS Meeting Message-Id: <-33937-070330125124-30315-JZnyi3qFLczR9KNSDtkp5A||server.ccl.net> X-Original-From: "Brenec" Content-Type: multipart/alternative; boundary="----=_NextPart_000_00CA_01C772C9.45C85BA0" Date: Fri, 30 Mar 2007 12:45:18 -0500 MIME-Version: 1.0 Sent to CCL by: "Brenec" [brenec|,|rpi.edu] This is a multi-part message in MIME format. ------=_NextPart_000_00CA_01C772C9.45C85BA0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear tenure-track junior faculty in Computational Chemistry, I'm pleased to annouce the third Hewlett Packard Outstanding Junior = Faculty Award program for the Boston ACS Meeting. Four awardees will be = selected and honored at the COMP Poster session Awards ceremony on = Tuesday evening. In addition to a nice resume item, each awardee will = receive $1,000 and a recognition prize from Hewlett Packard. =20 If you are interested, please make sure to put in your abstract in time = for the COMP Division OASys deadline (April 2nd), since only applicants = with talks or posters given in a COMP-sponsored (or co-sponsored) = symposium or poster session are eligible for the Award. Once your = abstracts have been submitted, please provide an extended abstract and = NSF or NIH-style CV to me, and I'll forward them to the selection = committee. See: http://membership.acs.org/C/COMP/awards.html#Anchor-11481 for = additional details. Sincerely, Curt Breneman ACS COMP Division Treasurer Director, RECCR Cheminformatics Center RPI Chemistry 110 8th St Troy, NY 12180 ------=_NextPart_000_00CA_01C772C9.45C85BA0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear tenure-track junior faculty in = Computational=20 Chemistry,
 
I'm pleased to annouce the third = Hewlett Packard=20 Outstanding Junior Faculty Award program for the Boston ACS = Meeting.  Four=20 awardees will be selected and honored at the COMP Poster session Awards = ceremony=20 on Tuesday evening.  In addition to a nice resume item, each = awardee will=20 receive $1,000 and a recognition prize from Hewlett Packard.  =
 
If you are interested, please make sure to put in your abstract in = time for=20 the COMP Division OASys deadline (April = 2nd), since=20 only applicants with talks or posters given in a COMP-sponsored (or=20 co-sponsored) symposium or poster session are eligible for the = Award.  Once=20 your abstracts have been submitted, please provide an extended abstract = and NSF=20 or NIH-style CV to me, and I'll forward them to the selection=20 committee.
 
See: http:/= /membership.acs.org/C/COMP/awards.html#Anchor-11481 for=20 additional details.
 
Sincerely,
 
Curt Breneman
ACS COMP Division = Treasurer
Director, RECCR Cheminformatics = Center
RPI Chemistry
110 8th St
Troy, NY 12180
 
------=_NextPart_000_00CA_01C772C9.45C85BA0-- From owner-chemistry@ccl.net Fri Mar 30 15:10:00 2007 From: "Frank Neese neese]=[thch.uni-bonn.de" To: CCL Subject: CCL: semiempirical single & double excitations? Message-Id: <-33938-070330145607-22844-81nlJqED4BzU/h2gHouYRw(_)server.ccl.net> X-Original-From: Frank Neese Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Fri, 30 Mar 2007 20:55:33 +0200 Mime-Version: 1.0 Sent to CCL by: Frank Neese [neese^-^thch.uni-bonn.de] Dear Marianna, i just wanted to briefly follow up on what John McKelvey posted to the list. Indeed, you can "torture" the MRCI module of the ORCA program to do a multiroot CISD calculation. It is not really what it was made for but it is possible. Below you find an input for H2CO: # # CISD calculation with ZINDO/S # ! ZINDO/S TightSCF %mrci citype mrci tsel 0 solver diag newblock 1 * nroots 5 nrootssel 1 excitations cisd refs cas(0,0) end end end * int 0 1 C 0 0 0 0 0 0 O 1 0 0 1.2 0 0 H 1 2 0 1.1 120 0 H 1 2 3 1.1 120 180 * The details are explained in the ORCA manual (http://www.thch.uni-bonn.de/tc/orca/). If you want to do it for larger molecules you have to manually select an orbital window (~200-300 MOs will be possible depending on your computer). Concerning the physical content of such CISD calculations of excited states i personally share the views of Mike Zerner - you basically overcorrelate the ground state relative to the excited states and will make things worse; also size-consistency problems will show up in the results. Third, the parameterization is done for CIS and including the doubles would require a change since you know treat part of the dynamic correlation explicitly. Finally, it will get much more computationally expensive rather quickly. Hope that helps, all the best, Frank From owner-chemistry@ccl.net Fri Mar 30 15:58:01 2007 From: "Mark William Jarvis Mark.Jarvis]-[Colorado.EDU" To: CCL Subject: CCL:G: CASSCF and CASPT2 in Gaussian Message-Id: <-33939-070330155527-30813-xceIf6IsKGpvsqaPhK/SDQ+*+server.ccl.net> X-Original-From: Mark William Jarvis Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Fri, 30 Mar 2007 13:15:58 -0600 (MDT) MIME-Version: 1.0 Sent to CCL by: Mark William Jarvis [Mark.Jarvis]|[Colorado.EDU] Hello, Does anyone have experience using the complete active space functionality of Gaussian? Specifically, I am looking at the transition state for bond homolysis in a stable molecule to yield two radicals, both of which are resonantly stabilized, and one of those with an aromatic ring. I am learning the method slowly by trial and reading the primary literature. Any help would be greatly appreciated. Cheers, Mark Jarvis Doctoral Candidate Department of Mechanical Engineering University of Colorado at Boulder