From owner-chemistry@ccl.net Fri Sep 30 00:59:01 2011 From: "Peter Knowles KnowlesPJ|*|Cardiff.ac.uk" To: CCL Subject: CCL: Advanced Methods and Applications in Quantum Chemistry: Stuttgart, Ger Message-Id: <-45556-110930005551-21095-62EiRe2DRUvfAAOGsrDjPA|,|server.ccl.net> X-Original-From: "Peter Knowles" Date: Fri, 30 Sep 2011 00:55:47 -0400 Sent to CCL by: "Peter Knowles" [KnowlesPJ^-^Cardiff.ac.uk] Advanced Methods and Applications in Quantum Chemistry An international workshop Stuttgart, Germany, March 26 30, 2012 Scope: The workshop will cover all of the main methods in the MOLPRO package, highlighting state- of-the-art applications as well as theoretical developments that will be released in a new version in 2012. The morning sessions are devoted to lectures and demonstrations, while in the afternoons hands-on exercises will take place. The workshop will take place at the University of Stuttgart, and computer facilities for the exercises will be provided. The participants can also use their own laptops. All participants are invited to present posters about their own work at the workshop. The methods and applications cover a wide range of molecular simulations and molecular properties, including density functional theory, coupled cluster theory, multireference methods, response methods, symmetry adapted perturbation theory, explicit correlation, local correlation, hybrid methods, highly accurate predictions for thermochemistry, molecular structure determination, intermolecular interactions, simulations of IR, UV, and NMR spectra, photodissociation processes, non-adiabatic dynamics, and QM/MM simulations of reactions in enzymes. Speakers: Jeremy Harvey, Andreas Hesselmann, Gerald Knizia, Peter Knowles, Tatiana Korona, Fred Manby, Ricardo Mata, Todd Martinez, Kirk Peterson, Guntram Rauhut, Martin Schtz, K. R. Shamasundar, Toru Shiozaki, Hermann Stoll, Hans-Joachim Werner Organizing Committee: Hans-Joachim Werner (Universitt Stuttgart) Peter Knowles (Cardiff University) Fred Manby (University of Bristol) http://www.amaqc2012.org registration^_^amaqc2012.org From owner-chemistry@ccl.net Fri Sep 30 04:50:01 2011 From: "Dan Maftei dan.maftei_._uaic.ro" To: CCL Subject: CCL:G: G09: Error reading force constants in excited state optimization Message-Id: <-45557-110930044610-21321-YOGCPwcHsS9A2zCWaCs99w()server.ccl.net> X-Original-From: Dan Maftei Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 30 Sep 2011 11:45:56 +0300 MIME-Version: 1.0 Sent to CCL by: Dan Maftei [dan.maftei=-=uaic.ro] Dear CCLers, I've experienced problems when trying to mimic the computations described in the Gaussian 09 manual, here: http://www.gaussian.com/g_tech/g_ur/k_scrf.htm. Specifically, when trying to do excited state optimization in solution, using the state-specific approach (Improta et. al.). The steps, as described at the URL mentioned above, work fine in G09 rev. B.01 up to the 4th step, where g09 should read cartesian force constants (Opt=RCFC) written in the checkpoint file during the 3rd step. The fourth step, however, dies immediately after initialization with the following error: --snip-- Cartesian force constants read from checkpoint file: 04-ac.chk Length of force constants on CHK file is 0 NAT3TT is 231 Error termination via Lnk1e in /chimie/soft/g09/l103.exe at Fri Sep 30 11:17:12 2011. Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 --end of log file-- We found that the error is not specific to this molecule or to geometry modifications used to break the molecule symmetry in the excited state. I'm wondering whether performance issues are related to the (re)computation of force constants in the geometry optimization of the excited states, as this job works if removing the RCFC option from the OPT keyword. Many thanks in advance for your response(s). Regards, Dan. -- Dan Maftei, Assistant Professor, Faculty of Chemistry/Department of Chemistry University Alexandru Ioan Cuza Iasi Bd. Carol 1, Nr. 11, 700506 Iasi, Romania Tel: +40 232 201307 E-mail(s): dan.maftei(~)chem.uaic.ro dan.maftei(~)uaic.ro From owner-chemistry@ccl.net Fri Sep 30 08:52:01 2011 From: "Antzerina Krisilia antz.kris__gmail.com" To: CCL Subject: CCL: electronic structure determination Message-Id: <-45558-110929225542-19085-p9s2dhnW2yWPK2g8Ztp2qA[-]server.ccl.net> X-Original-From: "Antzerina Krisilia" Date: Thu, 29 Sep 2011 22:55:39 -0400 Sent to CCL by: "Antzerina Krisilia" [antz.kris|a|gmail.com] Dear all: I have one metal complex with redox active ligand. Now for the native state two configurations are possible M(II)-L(0) or M(I)-L(+). Anybody can Suggest which is the actual one or the major one? I have optimized the structure and calculated the single point energy and NBO. Thanks in advanced. Antzerina From owner-chemistry@ccl.net Fri Sep 30 10:18:01 2011 From: "Johannes Hachmann jh,chemistry.harvard.edu" To: CCL Subject: CCL: electronic structure determination Message-Id: <-45559-110930095259-19812-8sdgjAkOmJSYgSgCtUH87g#%#server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 30 Sep 2011 09:52:38 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh ~ chemistry.harvard.edu] Dear Antzerina, Here is a reference which may be useful: http://onlinelibrary.wiley.com/doi/10.1002/cphc.201100286/abstract Best Johannes ----------------------------------------------- Dr. Johannes Hachmann Postdoctoral Fellow Aspuru-Guzik Research Group Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 USA eMail: jh{:}chemistry.harvard.edu ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh388==cornell.edu{:}ccl.net [mailto:owner- > chemistry+jh388==cornell.edu{:}ccl.net] On Behalf Of Antzerina > Krisilia antz.kris__gmail.com > Sent: Thursday, September 29, 2011 22:56 > To: Hachmann, Johannes > Subject: CCL: electronic structure determination > > > Sent to CCL by: "Antzerina Krisilia" [antz.kris|a|gmail.com] > Dear all: > > I have one metal complex with redox active ligand. Now for the > native state two configurations are possible M(II)-L(0) or M(I)- > L(+). Anybody can Suggest which is the actual one or the major one? > I have optimized the structure and calculated the single point > energy and NBO. > > Thanks in advanced. > > Antzerina > > > > -= 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/ From owner-chemistry@ccl.net Fri Sep 30 12:25:00 2011 From: "Andrea Ciccioli andrea.ciccioli###uniroma1.it" To: CCL Subject: CCL:G: Range of M.O.s used for correlation in CCSD calculations Message-Id: <-45560-110930122322-10288-bBFqthb2MY9C0SiJA2wraQ-.-server.ccl.net> X-Original-From: "Andrea Ciccioli" Date: Fri, 30 Sep 2011 12:23:18 -0400 Sent to CCL by: "Andrea Ciccioli" [andrea.ciccioli/./uniroma1.it] Hello everybody. I am doing CCSD(T) calculation with G03 on the Ca+ ion. In the output, the message "There is no correlation energy for this system" is given, and the HF energy is not corrected by the CC procedure. This is probably due to the criterium chosen to select the range of M.O.s used for correlation. Indeed, in the output the following message is reported: "Range of M.O.s used for correlation: 10 24". With this choice, I have seen that only 1 occupied MO is taken into account. My question is: how can I extend the range of MO used for correlation ? Thank you in advance Andrea Ciccioli Department of Chemistry Sapienza - Rome From owner-chemistry@ccl.net Fri Sep 30 16:34:01 2011 From: "Cory Pye cpye:_:ap.smu.ca" To: CCL Subject: CCL:G: Range of M.O.s used for correlation in CCSD calculations Message-Id: <-45561-110930154508-14774-irNF9CJ5flXG6+syao41SQ|a|server.ccl.net> X-Original-From: Cory Pye Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 30 Sep 2011 16:52:16 -0300 (ADT) MIME-Version: 1.0 Sent to CCL by: Cory Pye [cpye ~~ ap.smu.ca] Hello Andrea, MP2 defaults to frozen core, for calcium this is [1s2 2s2 2p6 3s2 3p6]. For Ca+ you only have one electron, and you need at least two electrons to correlate. If you are examining, say Ca(H2O)8 + later on, and just want an MP2 value to subtract, then the MP2 energy of Ca+ can be taken as the same as the HF energy. If however, you want to include all core orbitals in the correlation, then you would have to use MP2=full for all of your calculations (used to be the default MP2 method in Gaussian until, I think G92 or G98. If cost is prohibitive, then you could also use MP2=Window(m,n) which allows you to select which orbitals to use for correlation. This should be used with care, however, as in molecular systems, sometimes bonding orbitals can be lower in energy than the core orbitals in the s and early p (ord or f) blocks. See papers by Petrie on this topic. ---excerpt from Gaussian 03 manual---- RW The "read window" option means that specific information about which orbitals are retained in the post-SCF calculation will be given in the input file. The additional input section consists of a line specifying the starting and ending orbitals to be retained, followed by a blank line. A value of zero indicates the first or last orbital, depending on where it is used. If the value for the first orbital is negative (-m), then the highest m orbitals are retained; if the value for the last orbital is negative (-n), then the highest n orbitals are frozen. If m is positive and n is omitted, n defaults to 0. If m is negative and n is omitted, then the highest |m| occupied and lowest |m| virtual orbitals are retained. Here are some examples for a calculation on C4H4: 0,0 is equivalent to Full. 5,0 freezes the 4 core orbitals and keeps all virtual orbitals (equivalent to FC if the basis has a single zeta core). 5,-4 freezes the four core orbitals and the highest four virtual orbitals. This is the appropriate frozen-core for a basis with a double-zeta core. 6,22 retains orbitals 6 through 22 in the post-SCF. For example, since C4H4 has 28 electrons, if this is a closed shell calculation, there will be 14 occupied orbitals, 5 of which will be frozen, so the post-SCF calculation will involve 9 occupied orbitals (orbitals 6-14) and 8 virtual orbitals (orbitals 15-22). -6 retains orbitals 9 through 20. ReadWindow is a synonym for RW. Window=(m[,n]) Performs the same function as the ReadWindow option, but takes its input as parameters in the route section rather than from the input stream. ----- -Cory On Fri, 30 Sep 2011, Andrea Ciccioli andrea.ciccioli###uniroma1.it wrote: > > Sent to CCL by: "Andrea Ciccioli" [andrea.ciccioli/./uniroma1.it] > Hello everybody. > I am doing CCSD(T) calculation with G03 on the Ca+ ion. > In the output, the message "There is no correlation energy for this system" is given, and the HF energy is not corrected by the CC procedure. > This is probably due to the criterium chosen to select the range of M.O.s used for correlation. Indeed, in the output the following message is reported: "Range of M.O.s used for correlation: 10 24". With this choice, I have seen that only 1 occupied MO is taken into account. > My question is: how can I extend the range of MO used for correlation ? > > Thank you in advance > Andrea Ciccioli > Department of Chemistry > Sapienza - Rome> > ************* ! Dr. Cory C. Pye ***************** ! Associate Professor *** ** ** ** ! Theoretical and Computational Chemistry ** * **** ! Department of Chemistry, Saint Mary's University ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 ** * * ! cpye!=!crux.stmarys.ca http://apwww.stmarys.ca/~cpye *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 ***************** ! ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans)