From owner-chemistry@ccl.net Mon Sep 20 09:20:00 2010 From: "Dvir Doron dvir.doron- -gmail.com" To: CCL Subject: CCL:G: MOPAC-style semi-empirical parameter input in Gaussian G09 Message-Id: <-42793-100920091649-14757-mDOhVA78g9bRXxIRDFDMQw%a%server.ccl.net> X-Original-From: "Dvir Doron" Date: Mon, 20 Sep 2010 09:16:47 -0400 Sent to CCL by: "Dvir Doron" [dvir.doron|a|gmail.com] Hi, I'm trying to use the new feature in Gaussian 09 of reading semi-empirical (in this case, AM1) parameters from the input stream (see http://www.gaussian.com/g_tech/g_ur/k_semiempirical.htm). When I specified the parameters in MOPAC's format, the calculation was interrupted and terminated, claiming to detect a syntax error related to the ALP (Alpha) parameter: ======================================================== QPErr --- A syntax error was detected in the input line. 6 ALP 2.6461553163 (1/A) ' ======================================================== In order to bypass this obstacle, I omitted the ALP line and took advantage of the parameters printed in the output file - now converted to Gaussian's format. Then, I just modified the 'Alpha' entry by multiplying the corresponding MOPAC's ALP value by the 0.529177 A/bohr conversion factor. Unfortunately, although the calculation itself terminated normally, the resulting heat of formation was unreasonable physically. I would greatly appreciate your kind advice on this matter. The following is an example of G09 input file where MOPAC's format is employed (carbon's parameters are shown): === %chk=file.chk %Mem=900MB %NProcShared=8 #P AM1=(MOPACExternal ,Print) Opt Title 1 1 C -2.20193200 -1.09670100 0.00000000 C 0.07231800 -0.92808400 0.01000000 C 0.00000000 0.46781700 -0.01000000 H 1.31240000 -2.52902700 0.02000000 H -3.25869400 0.70439400 0.00000000 C 2.38271800 0.71370400 -0.02000000 C 2.55922600 -0.78604900 0.01000000 H 1.03316400 2.22430500 -0.05000000 H 3.16309400 -1.04388900 0.90068200 C -1.24595400 1.15908200 -0.01000000 O -1.39757600 2.37604200 -0.01000000 N 1.29091500 -1.51681900 0.01000000 N 1.18080700 1.20982200 -0.03000000 N -2.34378900 0.26538600 0.00000000 N -1.02062600 -1.70923000 0.01000000 N -3.30965600 -1.85465700 0.00000000 C 3.58725600 1.59889400 0.02000000 H 3.32888300 2.67471700 -0.55585200 H 3.86888300 1.81471700 1.21585200 H 4.50371600 1.00653200 -0.52000000 H 3.16309400 -1.06388900 -0.86068200 H -3.19693100 -2.85854700 0.00000000 H -4.24235600 -1.47113500 0.00000000 6 USS -52.4954361407 EV ONE-CENTER ENERGY FOR S 6 UPP -39.1224774967 EV ONE-CENTER ENERGY FOR P 6 ZS 1.813960624 AU ORBITAL EXPONENT FOR S 6 ZP 1.6848344213 AU ORBITAL EXPONENT FOR P 6 BETAS -15.875856256 EV BETA PARAMETER FOR S 6 BETAP -7.7761226517 EV BETA PARAMETER FOR P 6 ALP 2.6461553163 (1/A) ALPHA PARAMETER FOR CORE 6 GSS 12.2442375106 EV ONE-CENTER INTEGRAL (SS,SS) 6 GPP 11.0568972685 EV ONE-CENTER INTEGRAL (PP,PP) 6 GSP 11.4661828858 EV ONE-CENTER INTEGRAL (SS,PP) 6 GP2 9.840214865 EV ONE-CENTER INTEGRAL (PP*,PP*) 6 HSP 2.3957 EV ONE-CENTER INTEGRAL (SP,SP) 6 DD2 0.822263558738304 BOHR CHARGE SEPARATION, SP, L=1 6 DD3 0.726922987747715 BOHR CHARGE SEPARATION, PP, L=2 6 PO1 0.638355182714557 BOHR KLOPMAN-OHNO TERM, SS, L=0 6 PO2 0.604958381519276 BOHR KLOPMAN-OHNO TERM, SP, L=1 6 PO3 0.449990353201029 BOHR KLOPMAN-OHNO TERM, PP, L=2 6 PO7 0.638355182714557 BOHR KLOPMAN-OHNO TERM, PP, L=0 6 PO9 0.638355182714557 BOHR KLOPMAN-OHNO TERM, CORE 6 CORE 4.00000000 E CORE CHARGE 6 EHEAT 170.89000000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 6 EISOL -120.68638455775 EV TOTAL ENERGY OF THE ATOM (CALC) 6 FN11 0.0113395745 CORE-CORE VDW MULTIPLIER 1 6 FN21 4.9323059624 CORE-CORE VDW EXPONENT 1 6 FN31 1.5752641447 CORE-CORE VDW POSITION 1 6 FN12 0.0456771616 CORE-CORE VDW MULTIPLIER 2 6 FN22 4.9931343234 CORE-CORE VDW EXPONENT 2 6 FN32 1.8491744173 CORE-CORE VDW POSITION 2 6 FN13 -0.020075153 CORE-CORE VDW MULTIPLIER 3 6 FN23 5.0213449275 CORE-CORE VDW EXPONENT 3 6 FN33 2.0217535144 CORE-CORE VDW POSITION 3 6 FN14 -0.0032846515 CORE-CORE VDW MULTIPLIER 4 6 FN24 4.9712175879 CORE-CORE VDW EXPONENT 4 6 FN34 2.6895356573 CORE-CORE VDW POSITION 4 ==== Thanks, Dvir From owner-chemistry@ccl.net Mon Sep 20 18:28:01 2010 From: "Sima Mehr mehrpajuh!^!gmail.com" To: CCL Subject: CCL: 1123.exe error Message-Id: <-42794-100920172635-22068-sfdnNtxHobyD4rTIjrVxvw||server.ccl.net> X-Original-From: "Sima Mehr" Date: Mon, 20 Sep 2010 17:26:34 -0400 Sent to CCL by: "Sima Mehr" [mehrpajuh[A]gmail.com] Dear Sir/Madam, I'm trying to perform IRC calculation for TS pathway but I obtained several errors such as 1123.exe I do appreciate if you could help me to overcome this problem. The following is iRC input: %chk=ts-planar-acethyl-S-IRC.chk %nproc=2 %mem=1000MB #p irc=(forward,maxpoints=800,calcfc) ub3lyp/6-31+g(d) scrf=check genchk From owner-chemistry@ccl.net Mon Sep 20 23:51:00 2010 From: "Haibin Scopus lihb734-x-yahoo.com" To: CCL Subject: CCL:G: Second edition of Molecular Electronic-structure Theory has just been released Message-Id: <-42795-100920231605-29782-n/neTkqthkc5jxkRZn0YuQ-$-server.ccl.net> X-Original-From: Haibin Scopus Content-Type: multipart/alternative; boundary="0-1222633635-1285038955=:5448" Date: Mon, 20 Sep 2010 20:15:55 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Haibin Scopus [lihb734(_)yahoo.com] --0-1222633635-1285038955=:5448 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Zhang,=20 =A0=A0 According to amazon, the important changes are listed as follows, This is an update of a comprehensive text, which covers all the important a= spects of modern molecular electronic-structure theory - providing in-depth= background material. It derives in detail important working equations of c= omputational electronic-structure theory that readers are able to use to wr= ite a computer program. All of the existing chapters have been thoroughly u= pdated and four new chapters have been added: provides a comprehensive, up-= to-date, and technical monograph on this subject; makes extensive use of nu= merical examples; methods are supported by actual examples and not merely m= odel calculations; and, problems and exercises are provided at the end of e= ach chapter, complete with hints and solutions. The new edition will includ= e four new chapters on: The electronic Hamiltonian; Time-independent respon= se theory; Time-dependent response theory; and, Density-functional theory (= DFT).=20 =A0 Ab initio quantum chemistry has emerged as an important tool in chemical re= search and is appliced to a wide variety of problems in chemistry and molec= ular physics. Recent developments of computational methods have enabled pre= viously intractable chemical problems to be solved using rigorous quantum-m= echanical methods.=20 This is the first comprehensive, up-to-date and technical work to cover all= the important aspects of modern molecular electronic-structure theory. Top= ics covered in the book include:=20 Second quantization with spin adaptation=20 Gaussian basis sets and molecular-integral evaluation=20 Hartree-Fock theory=20 Configuration-interaction and multi-configurational self-consistent theory= =20 Coupled-cluster theory for ground and excited states=20 Perturbation theory for single- and multi-configurational states=20 Linear-scaling techniques and the fast multipole method=20 Explicity correlated wave functions=20 Basis-set convergence and extrapolation=20 Calibration and benchmarking of computational methods, with applications to= moelcular equilibrium structure, atomization energies and reaction enthalp= ies.=20 Molecular Electronic-Structure Theory makes extensive use of numerical exam= ples, designed to illustrate the strengths and weaknesses of each method tr= eated. In addition, statements about the usefulness and deficiencies of the= various methods are supported by actual examples, not just model calculati= ons. Problems and exercises are provided at the end of each chapter, comple= te with hints and solutions.=20 =A0 Haibin Li Institute of Functional Material Chemistry, Faculty of Chemistry Northeast Normal University=20 changchun, Jilin, 130024 PR CHINA E-mail: lihb734.-$-.nenu.edu.cn; lihb734.-$-.yahoo.com http://www.nenu.edu.cn --- On Sun, 9/19/10, Jun Zhang coolrainbow * yahoo.cn wrote: > From: Jun Zhang coolrainbow * yahoo.cn Subject: CCL: Second edition of Molecular Electronic-structure Theory has j= ust been released To: "Li, Hai-Bin " Date: Sunday, September 19, 2010, 8:07 AM Sent to CCL by: Jun Zhang [coolrainbow*yahoo.cn] Hello: The second edition of the excellent monograph by Helgaker, J=F8rgensen, and= Olsen, Molecular Electronic-structure Theory, has just been released. see= =20 http://www.amazon.com/Molecular-Electronic-structure-Theory-P-Jorgensen/dp/= 0470017600/ref=3Dntt_at_ep_dpt_1 Has anyone read the second edition and how many differences compared with t= he first edition?=20 Another question is, it is said that the monograph has a "second volume" wh= ich contains topics such as the molecular properties, geometry optimization= and others, but I have never found it. Has anyone ever seen it? If so, ple= as tell me where I can purchase it. Thank you for your help Jun Zhang Nankai University coolrainbow^^^yahoo.cn -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-1222633635-1285038955=:5448 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Zhang,
   According to amazon, the important changes are listed as = follows,
This is an update of a comprehensive text, which covers all the import= ant aspects of modern molecular electronic-structure theory - providing in-= depth background material. It derives in detail important working equations= of computational electronic-structure theory that readers are able to use = to write a computer program. All of the existing chapters have been thoroug= hly updated and four new chapters have been added: provides a comprehensive= , up-to-date, and technical monograph on this subject; makes extensive use = of numerical examples; methods are supported by actual examples and not mer= ely model calculations; and, problems and exercises are provided at the end= of each chapter, complete with hints and solutions. The new edition will i= nclude four new chapters on: The electronic Hamiltonian; Time-independent r= esponse theory; Time-dependent response theory; and, Density-functional the= ory (DFT).
 
Ab initio quantum chemistry has emerged as an important tool = in chemical research and is appliced to a wide variety of problems in chemi= stry and molecular physics. Recent developments of computational methods ha= ve enabled previously intractable chemical problems to be solved using rigo= rous quantum-mechanical methods.
This is the first comprehensive, up-to-date and technical work to cove= r all the important aspects of modern molecular electronic-structure theory= . Topics covered in the book include:=20
  • Second quantization with spin adaptation=20
  • Gaussian basis sets and molecular-integral evaluation=20
  • Hartree-Fock theory=20
  • Configuration-interaction and multi-configurational self-consistent the= ory=20
  • Coupled-cluster theory for ground and excited states=20
  • Perturbation theory for single- and multi-configurational states=20
  • Linear-scaling techniques and the fast multipole method=20
  • Explicity correlated wave functions=20
  • Basis-set convergence and extrapolation=20
  • Calibration and benchmarking of computational methods, with application= s to moelcular equilibrium structure, atomization energies and reaction ent= halpies.
Molecular Electronic-Structure Theory makes extensive use of nu= merical examples, designed to illustrate the strengths and weaknesses of ea= ch method treated. In addition, statements about the usefulness and deficie= ncies of the various methods are supported by actual examples, not just mod= el calculations. Problems and exercises are provided at the end of each cha= pter, complete with hints and solutions.

 
Haibin Li
Institute of Functional Material Chemistry, Faculty of Chemistry
Northeast Normal University
changchun, Jilin, 130024 PR = CHINA

E-mail: lihb734.-$-.nenu.edu.cn; lihb734.-$-.yahoo.com
http://www.n= enu.edu.cn


--- On Sun, 9/19/10, Jun Zhang coolrainbow * yah= oo.cn <owner-chemistry.-$-.ccl.net> wrote:

From: Jun Zhang coolrainbow * yahoo.cn <owner-= chemistry.-$-.ccl.net>
Subject: CCL: Second edition of Molecular Electron= ic-structure Theory has just been released
To: "Li, Hai-Bin " &l= t;lihb734.-$-.yahoo.com>
Date: Sunday, September 19, 2010, 8:07 AM

Sent to CCL by: Jun Zhang [coolrainbow*yahoo.cn]=

Hello:

The second edition of the excellent monograph by Helg= aker, J=F8rgensen, and Olsen, Molecular Electronic-structure Theory, has ju= st been released. see

http://www.amazon.com/Molecular-Electronic-structure-Theory= -P-Jorgensen/dp/0470017600/ref=3Dntt_at_ep_dpt_1

Has anyone read= the second edition and how many differences compared with the first editio= n?

Another question is, it is said that the monograph has a "second= volume" which contains topics such as the molecular properties, geometry o= ptimization and others, but I have never found it. Has anyone ever seen it?= If so, pleas tell me where I can purchase it. Thank you for your help
<= BR>Jun Zhang
Nankai University
coolrainbow^^^yahoo.cn



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