From owner-chemistry@ccl.net Mon Oct 11 02:05:00 2010 From: "Gerald Knizia knizia**theochem.uni-stuttgart.de" To: CCL Subject: CCL: CCSD(T) calculation in MOLPRO and G09 Message-Id: <-42935-101011020152-25278-ys2nXOuwy+by4qkC4hjeiQ,+,server.ccl.net> X-Original-From: Gerald Knizia Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 11 Oct 2010 08:01:45 +0200 MIME-Version: 1.0 Sent to CCL by: Gerald Knizia [knizia%%theochem.uni-stuttgart.de] nazanin jamshidi na.jamshidi|a|gmail.com wrote: > Would you please tell me what is the difference between CCSD(T) > calculations in MOLPRO and G09 packages? Molpro's CCSD(T) is very efficient, while G09's is rumored to not be terribly fast. > Is there any difference in accuracy? Only indirectly. For the same method/basis combination (say, CCSD(T)/AVTZ) you will get exactly the same number from both programs[*]. The indirect difference might arise from possibly using larger and better basis sets in Molpro than in G09. Furthermore Molpro features explicitly correlated coupled cluster methods (CCSD(T)-F12), which will give you basis set limit results already with augmented double- or triple-zeta basis sets, which would require quadruple- or quintuple -zeta basis sets in a non-F12 calculation. [*] For open-shell calculations there are some subtle issues, like use of UHF vs RHF reference (Molpro uses RHF), and whether frozen core orbitals are frozen before or after semi-canonicalization. Such issues typically have negligible effect on relative energies. -- Gerald Knizia From owner-chemistry@ccl.net Mon Oct 11 02:39:00 2010 From: "Amin Ordikhani a.ordikhani||gmail.com" To: CCL Subject: CCL:G: make he most use of G98 on Win7 Message-Id: <-42936-101011021332-10652-MpwXBd0KjV+GnmR/KE8sCw^_^server.ccl.net> X-Original-From: "Amin Ordikhani" Date: Mon, 11 Oct 2010 02:13:31 -0400 Sent to CCL by: "Amin Ordikhani" [a.ordikhani||gmail.com] Hi Dear CCLers, I am wondering how I can make the most use of G98 on windows! I am running on a PC (CPU intel i7,870,2.93GHz,RAM 8GB), but every time I run G98, it takes only 1.50GB of RAM and 15% of CPU. Any idea about increasing the memory and cpu usage? Thanks in advance, Amin Ordikhani From owner-chemistry@ccl.net Mon Oct 11 04:12:00 2010 From: "Gkourmpis, Thomas Thomas.Gkourmpis**borealisgroup.com" To: CCL Subject: CCL:G: make he most use of G98 on Win7 Message-Id: <-42937-101011041115-19947-Kk3j8A9mNVWgouhxb/SUVg]|[server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 11 Oct 2010 10:11:03 +0200 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis^borealisgroup.com] Amin Hi I am not an expert on this but I think that Gaussian for Windows is a 32bit application. Therefore the maximum memory allowed for use by the program is 2GB. If you want to use more memory you need to use a 64bit version of the program that exists currently for Unix/Linux OS only. I hope this helps Thomas -----Original Message----- > From: owner-chemistry+thomas.gkourmpis==borealisgroup.com::ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com::ccl.net] On Behalf Of Amin Ordikhani a.ordikhani||gmail.com Sent: Monday, October 11, 2010 8:14 AM To: Gkourmpis, Thomas Subject: CCL:G: make he most use of G98 on Win7 Sent to CCL by: "Amin Ordikhani" [a.ordikhani||gmail.com] Hi Dear CCLers, I am wondering how I can make the most use of G98 on windows! I am running on a PC (CPU intel i7,870,2.93GHz,RAM 8GB), but every time I run G98, it takes only 1.50GB of RAM and 15% of CPU. Any idea about increasing the memory and cpu usage? Thanks in advance, Amin Ordikhanihttp://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 Mon Oct 11 04:47:00 2010 From: "Herbert Fruchtl herbert.fruchtl]^[st-andrews.ac.uk" To: CCL Subject: CCL:G: CCSD(T) calculation in MOLPRO and G09 Message-Id: <-42938-101011035953-22987-jez0rMeBnwyGQYpA8sfQhA_-_server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 11 Oct 2010 08:59:31 +0100 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl*o*st-andrews.ac.uk] Without trying it out or looking into the manuals: if there is a significant difference in energy, check if one of the programs uses frozen core (I'm rather sure Gaussian does, don't know about Molpro) or if they correlate all orbitals. Another source of differences may be the basis set. Molpro uses spherical harmonics (5 d orbitals) for all basis sets by default; Gaussian sticks to the number of d orbitals used in the development of the basis set (but it's always 7f). HTH, Herbert Gerald Knizia knizia**theochem.uni-stuttgart.de wrote: > Sent to CCL by: Gerald Knizia [knizia%%theochem.uni-stuttgart.de] > nazanin jamshidi na.jamshidi|a|gmail.com wrote: >> Would you please tell me what is the difference between CCSD(T) >> calculations in MOLPRO and G09 packages? > > Molpro's CCSD(T) is very efficient, while G09's is rumored to not be terribly > fast. > >> Is there any difference in accuracy? > > Only indirectly. For the same method/basis combination (say, CCSD(T)/AVTZ) you > will get exactly the same number from both programs[*]. The indirect > difference might arise from possibly using larger and better basis sets in > Molpro than in G09. Furthermore Molpro features explicitly correlated coupled > cluster methods (CCSD(T)-F12), which will give you basis set limit results > already with augmented double- or triple-zeta basis sets, which would require > quadruple- or quintuple -zeta basis sets in a non-F12 calculation. > > [*] For open-shell calculations there are some subtle issues, like use of UHF > vs RHF reference (Molpro uses RHF), and whether frozen core orbitals are > frozen before or after semi-canonicalization. Such issues typically have > negligible effect on relative energies. -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Mon Oct 11 22:42:00 2010 From: "Eric Scerri scerri.^.chem.ucla.edu" To: CCL Subject: CCL: latest issue - Foundations of Chemistry Message-Id: <-42939-101011224028-25485-vKz3Avc1cNLPw7f9I58+OQ^server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-5--693625672 Date: Mon, 11 Oct 2010 19:40:19 -0700 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Eric Scerri [scerri^_^chem.ucla.edu] --Apple-Mail-5--693625672 Content-Type: text/plain; charset=WINDOWS-1252; format=flowed; delsp=yes Content-Transfer-Encoding: quoted-printable > Foundations of Chemistry > > Volume 12, Number 2 / October 2010 > > http://www.springerlink.com/content/1386-4238/12/2/ > > > > FIRST SPECIAL ISSUE ISPC 2008 > > 95-96 Editorial =20 > 35=20 > = Eric=20 > Scerri > > 97-99 ISPC 2008 =20 > editorial=20 > = K=20 > . Ruthenberg > > 101-115 Causal concepts in chemical =20 > vernaculars Rom Harr=E9 > 117-122 The philosophical significance of Mendeleev=92s > successful predictions of the properties of gallium =20= > and scandium Michael Akeroyd > > 123-136 Chemistry and physics: no need for metaphysical =20 > glue J. van Brakel > > 137-148 On the history and prehistory of =20 > CO2 =20 > Jens Soentgen > > 149-157 Why orbitals do not =20 > exist=20 > ? =20= > Mart=EDn Labarca and Olimpia Lombardi > > 159-166 Matters are not so clear on the physical =20 > side Olimpia Lombardi and Mario =20= > Castagnino > > = --------------------------------------------------------------------------= --------------------------------------------------------------------------= --------- > > Eric Scerri, The Periodic Table, Its Story and Its Significance, =20 > Oxford University Press, 2007 > = http://www.oup.com/us/catalog/general/subject/Chemistry/?view=3Dusa&ci=3D9= 780195305739 other books, = http://www.amazon.com/s/ref=3Dnb_sb_noss?url=3Dsearch-alias%3Dstripbooks&f= ield-keywords=3Deric+scerri&x=3D0&y=3D0 --Apple-Mail-5--693625672 Content-Type: text/html; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable

Foundations of = Chemistry

Volume 12, Number 2 / October 2010 =

http://www.sp= ringerlink.com/content/1386-4238/12/2/



FIRST SPECIAL = ISSUE ISPC 2008

  • 95-96       Editorial = 35                 =                     =                     =                     =               Eric = Scerri


=
Eric Scerri, The Periodic = Table, Its Story and Its Significance, Oxford University Press, = 2007
  other books,
  http://www.am= azon.com/s/ref=3Dnb_sb_noss?url=3Dsearch-alias%3Dstripbooks&field-keyw= ords=3Deric+scerri&x=3D0&y=3D0



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