From chemistry-request@server.ccl.net Tue Dec 12 09:16:11 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10308 for ; Tue, 12 Dec 2000 09:16:10 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id JAA28570; Tue, 12 Dec 2000 09:15:57 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Tue, 12 Dec 2000 09:15:40 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G5G00IFUKSK2E@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Tue, 12 Dec 2000 09:12:20 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Tue, 12 Dec 2000 09:15:23 -0500 Content-return: allowed Date: Tue, 12 Dec 2000 09:15:23 -0500 From: "Shobe, Dave" Subject: qcisd(t)--very strange To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629DDAAB4E@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Is it possible for the triples correction in qcisd(t) to leave the qcisd(t) energy almost half a hartree higher than the qcisd energy? QCISD=-295.0176742 QCISD(T)=-294.5551278 These almost have to be different electronic states--but how did this happen? The molecule is CuF at R=1.7898 and (important hint?) this appears to be one of those species that is poorly described by a single determinant. --David Shobe +++++++ Iteration Nr. 31 ********************** DE(CORR)= -0.54044290D+00 E(CORR)= -0.29501767435D+03 NORM(A)= 0.25251768D+01 Iteration Nr. 32 ********************** DE(CORR)= -0.54044284D+00 E(CORR)= -0.29501767429D+03 NORM(A)= 0.25251730D+01 Iteration Nr. 33 ********************** DE(CORR)= -0.54044277D+00 E(CORR)= -0.29501767422D+03 NORM(A)= 0.25251714D+01 Dominant configurations: *********************** Spin Case I J A B Value AA 7 15 -0.622234D+00 AA 7 18 -0.380065D+00 AA 7 23 -0.239877D+00 AA 14 15 -0.110013D+01 AA 14 18 -0.640809D+00 AA 14 19 0.138683D+00 AA 14 23 -0.369077D+00 Largest amplitude= 1.10D+00 Time for triples= 253.00 seconds. T4(QCISD)= -0.33564626D+00 T5(QCISD)= 0.79819266D+00 QCISD(T)= -0.29455512782D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.13096 -5.07945 -3.41969 -3.41949 -3.41949 Alpha occ. eigenvalues -- -1.39304 -0.56693 -0.55033 -0.55033 -0.52642 Alpha occ. eigenvalues -- -0.52642 -0.46388 -0.46388 -0.44056 Alpha virt. eigenvalues -- -0.01912 0.03765 0.03765 0.04025 0.06136 Alpha virt. eigenvalues -- 0.11920 0.11920 0.16392 0.22087 0.30468 Alpha virt. eigenvalues -- 0.30468 0.38673 0.38858 0.38858 0.41456 Alpha virt. eigenvalues -- 0.41456 0.43247 0.52223 0.52223 0.57931 Alpha virt. eigenvalues -- 0.73282 0.73282 0.79438 1.42810 1.42810 Alpha virt. eigenvalues -- 1.43659 1.43659 1.53722 1.63362 1.63362 Alpha virt. eigenvalues -- 1.69512 2.57754 4.28567 4.34819 4.34819 Alpha virt. eigenvalues -- 4.37817 4.37817 4.39725 4.39725 4.40072 Alpha virt. eigenvalues -- 4.40072 4.48642 4.48642 4.77192 6.70815 Condensed to atoms (all electrons): 1 2 1 Cu 18.151326 0.149695 2 F 0.149695 9.549284 Total atomic charges: 1 1 Cu 0.698979 2 F -0.698979 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.698979 2 F -0.698979 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 110.3634 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 6.7118 Tot= 6.7118 Quadrupole moment (Debye-Ang): XX= -15.4538 YY= -15.4538 ZZ= -20.4852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 22.4589 XYY= 0.0000 XXY= 0.0000 XXZ= 4.5154 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.5154 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -11.1625 YYYY= -11.1625 ZZZZ= -94.9676 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7208 XXZZ= -16.1866 YYZZ= -16.1866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.055833589172D+01 E-N=-8.251139679182D+02 KE= 2.289446475560D+02 Symmetry A1 KE= 1.404033163033D+02 Symmetry A2 KE= 1.875292004753D+01 Symmetry B1 KE= 3.489420560260D+01 Symmetry B2 KE= 3.489420560260D+01 1|1|UNPC-UNK|SP|RQCISD(T)-FC|Gen|Cu1F1|PCUSER|11-Dec-2000|0||#N QCISD( T) LANL2DZ EXTRABASIS||copper fluoride qcisd(t)//b3lyp/LANL2DZ++**||0, 1|Cu|F,1,1.7898||Version=x86-Win32-G98RevA.9|State=1-SG|HF=-294.477231 5|MP2=-295.0021973|MP3=-294.9326273|MP4D=-294.9593718|MP4DQ=-294.96448 97|MP4SDQ=-294.9982426|QCISD=-295.0176742|QCISD(T)=-294.5551278|RMSD=7 .342e-009|PG=C*V [C*(F1Cu1)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 25 minutes 46.0 seconds. File lengths (MBytes): RWF= 116 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 98. From chemistry-request@server.ccl.net Tue Dec 12 11:33:46 2000 Received: from adrik.bchs.uh.edu (Adrik.BCHS.UH.EDU [129.7.40.222]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA10900 for ; Tue, 12 Dec 2000 11:33:45 -0500 Received: from localhost (jhuang@localhost) by adrik.bchs.uh.edu (8.10.1/8.10.1) with ESMTP id eBCFa2b463219 for ; Tue, 12 Dec 2000 10:36:02 -0500 (CST) Date: Tue, 12 Dec 2000 10:36:02 -0500 From: Joe Huang To: CHEMISTRY@ccl.net Subject: How to get the velocity informations in CHARMM? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, We are trying to convert the velocities of the last step in the CHARMM simulation(e.g., after 300 ps production run) into velocity pdb format for NAMD2 program to continue the simulation without reassigning the velocity. Does anybody know how to extract the velocity informations from CHARMM run? Your help will be much appreciated!!! Joe -- **************************************** Hung-Chung (Joe) Huang, M.T., M.Sc. Department of Biology and Biochemistry University of Houston, Houston, TX 77204 Tel: (713) 743-8389, Fax: (713) 743-8351 e-mail: HCHuang@uh.edu http://adrik.bchs.uh.edu/~jhuang **************************************** From chemistry-request@server.ccl.net Tue Dec 12 12:42:07 2000 Received: from adrik.bchs.uh.edu (Adrik.BCHS.UH.EDU [129.7.40.222]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA11223 for ; Tue, 12 Dec 2000 12:42:07 -0500 Received: from localhost (jhuang@localhost) by adrik.bchs.uh.edu (8.10.1/8.10.1) with ESMTP id eBCGiM5464550 for ; Tue, 12 Dec 2000 11:44:22 -0500 (CST) Date: Tue, 12 Dec 2000 11:44:22 -0500 From: Joe Huang To: CHEMISTRY@ccl.net Subject: A question about CHARMM and T3E! Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Recently, we got CHARMM(c27b3) from Harvard and tried to compile it in Cray T3E at NPACI. I compiled a MPI version successfully with the lib and include files under the directory /opt/ctl/mpt/mpt in T3E. But when I tried to run the CHARMM program in parallel, it looked like it's always running in one CPU mode no matter how many computing nodes I assign to the program. Can somebody tell me what I should do for this problem? Thanks!!! Joe -- **************************************** Hung-Chung (Joe) Huang, M.T., M.Sc. Department of Biology and Biochemistry University of Houston, Houston, TX 77204 Tel: (713) 743-8389, Fax: (713) 743-8351 e-mail: HCHuang@uh.edu http://adrik.bchs.uh.edu/~jhuang **************************************** From chemistry-request@server.ccl.net Tue Dec 12 12:57:04 2000 Received: from mailx.chem.wisc.edu (mailx.chem.wisc.edu [128.104.68.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA11326 for ; Tue, 12 Dec 2000 12:57:04 -0500 Received: from chem.wisc.edu (bert.chem.wisc.edu [128.104.70.10]) by mailx.chem.wisc.edu (8.9.3/8.9.3) with SMTP id MAA13312 for ; Tue, 12 Dec 2000 12:03:16 -0600 Received: from fozzie by chem.wisc.edu; Tue, 12 Dec 00 11:56 CST Received: from piggy (uddin [128.104.71.140]) by chem.wisc.edu (8.8.7/8.8.5) with ESMTP id LAA17258; Tue, 12 Dec 2000 11:53:45 -0600 Message-Id: <200012121753.LAA17258@chem.wisc.edu> Date: Tue, 12 Dec 2000 11:53:18 -0600 From: uddin@chem.wisc.edu Subject: PVM error: libpvm [xxxxx]: pvmbeatask() pvmd didn't validate itself To: chemistry-request@ccl.net CC: CHEMISTRY@ccl.net MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT X-Confirm-Reading-To: uddin@chem.wisc.edu X-pmrqc: 1 Priority: normal In-reply-to: <3A353B73.96F149E@imim.es> X-mailer: Pegasus Mail for Win32 (v3.12b) Hello, When I try to run program ADF in parallel using PVM, I get the following error massage. libpvm [xxxxx]: pvmbeatask() pvmd didn't validate itself libpvm [xxxxx]: pvmbeatask() pvmd didn't validate itself libpvm [xxxxx]: pvmbeatask() pvmd didn't validate itself libpvm [xxxxx]: pvm_mytid() can't contact local daemon NORMAL TERMINATION My jobs terminates normally but use only one processor! I would appreciate any suggestion. Thanks in advance. Jamal Uddin Department of Chemistry University of Wisconsin-Madison From chemistry-request@server.ccl.net Tue Dec 12 13:16:44 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA11468 for ; Tue, 12 Dec 2000 13:16:44 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id NAA30194; Tue, 12 Dec 2000 13:16:28 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Tue, 12 Dec 2000 13:16:10 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G5G00CLLVXEFH@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Tue, 12 Dec 2000 13:12:50 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Tue, 12 Dec 2000 13:15:53 -0500 Content-return: allowed Date: Tue, 12 Dec 2000 13:15:52 -0500 From: "Shobe, Dave" Subject: comparing multireference energies To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629DDAAB4F@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Something has always bothered me about CASSCF and related multireference methods. Suppose you have a reaction such as Cu2 + F2 --> 2 CuF. CuF will have some set of orbitals that belong in its active space, Cu2 will have another set of orbitals for its active space, and F2 will have a single active determinant. So how does one compare energies to get the energy for the given reaction? I hope (CAS)MP2 will be good enough for additional correlation. Even if I had a program that did MRCI, I doubt it would run on my little computer, even for a diatomic. --David Shobe From chemistry-request@server.ccl.net Tue Dec 12 15:21:41 2000 Received: from cid.csic.es (nunki.cid.csic.es [161.111.220.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA12268 for ; Tue, 12 Dec 2000 15:21:38 -0500 Received: from iiqab.csic.es (IDENT:ramon@picasoques.iiqab.csic.es [161.111.222.58]) by cid.csic.es (8.10.1/8.10.1) with ESMTP id eBCKLXh04632; Tue, 12 Dec 2000 21:21:33 +0100 Sender: ramon@cid.csic.es Message-ID: <3A3698B7.C04FAAC6@iiqab.csic.es> Date: Tue, 12 Dec 2000 22:29:27 +0100 From: Ramon Crehuet Organization: C.S.I.C. X-Mailer: Mozilla 4.7 [en] (X11; I; Linux 2.2.12-20 i686) X-Accept-Language: en MIME-Version: 1.0 To: "Shobe, Dave" CC: "'CCL'" Subject: Re: CCL:comparing multireference energies References: <157A51F55AAAD3119CD70008C7B1629DDAAB4F@lvlxch01.unitedcatalysts.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, One has to use the same number of correlated electrons and orbitals to be able to compare energies. Even then, if the composition of the active spaces (type of orbitals included) are very differents from one species to another, results may be unreliable. CASMP2 (or CASPT2 or MRQDPT2) will correct this, but our own excperience is that is is also a good idea to have a common active space to perform single point calculations and obtain reliable energies. Ramon "Shobe, Dave" wrote: > Something has always bothered me about CASSCF and related multireference > methods. Suppose you have a reaction such as Cu2 + F2 --> 2 CuF. CuF will > have some set of orbitals that belong in its active space, Cu2 will have > another set of orbitals for its active space, and F2 will have a single > active determinant. So how does one compare energies to get the energy for > the given reaction? > > I hope (CAS)MP2 will be good enough for additional correlation. Even if I > had a program that did MRCI, I doubt it would run on my little computer, > even for a diatomic. > > --David Shobe > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net