From ADAMO@CHEMNA.DICHI.UNINA.IT Thu Mar 25 11:18:31 1993 Date: 25 Mar 1993 11:18:31 +0000 (WET) From: ADAMO@CHEMNA.DICHI.UNINA.IT Subject: EFG rountine nad some others bugs in G92 To: CHEMISTRY@ccl.net Message-Id: <01GW81VUYGV600004U@CHEMNA.DICHI.UNINA.IT> Ciao Hagen, enclose you can find a letter that we send to Gaussian inc. several mounths ago. As you can read there is the answer to your question on EFG routine. There are some other questions that we were not able to resolve. There is someone on net that can help us ??? Ciao Carlo Carlo Adamo Dipartimento di Chimica via Mezzocannone 4 I-80134 Napoli Italy tel. +39-81-5476504 fax +39-81-5527771 e-mail ADAMO@CHEMNA.DICHI.UNINA.IT ------------------------MESSAGE TO GAUSSINAN INC. -------------------------- Dear Dr. XXXXXXX, we are using both VAX/VMS (release C) and IBM/RS6000 (release B) versions of Gaussian 92 and we have found a number of bugs concerning procedures announced in your bullettin and Gaussian manual. In particular - MP5, QCISD(TQ) and DD(TQ) procedures do not work, because during the computations of quadruple excitation contributions an error is found in reading the file containing results of triple excitations (see output file at the end of this mail) - MP2/CIS procedure (activated by the Iop(9/50=1)) does not work for the same reason - the RMP2 procedure (P.J.Knowless et al. Chem. Phys. Lett. 186, 130 1991) is apparently activated by the ROMP2 keyword. Since the availability of this procedure was not announced and the results are identical to those of the above reference, we wounder how to quote results obtained by this method. - The EFG tensor is now given in the 3x**2, 3xy, etc. form and not in the corresponding traceless form (3x**2-r**2, etc.). Since Gaussian 90 used the opposite convention, some warning should be given to users. Moreover the results for linear molecules are incorrect, apparently due to inproper treatment of degenerate x and y axes (z being of course the intermolecular axis). - The split valence d95v basis set (d95v.gbs file in the subdirectory /basis/) actually corresponds to the full double zeta d95 basis set. Since the first point mentioned above is particularly annoying, we would greatly appreciate some hint from your technical staff. From another point of view, we ordered the DEC/RISC version of Gaussian 92 Vincenzo Barone Prof. Vincenzo Barone Dipartimento di Chimica Universita' "Federico II" via Mezzocannone 4 I-80134 Napoli - Italy phone +39-81-5476503 fax +39-81-5527771 e-mail ENZO@CHEMNA.DICHI.UNINA.IT ******************************************************************************* 1Entering Gaussian system and using event flag 0. Input file is LINK0 = DKB0:[G88.G92.EXE]G92.EXE;1 Gauss_ExeDir: = DKB0:[G88.G92.EXE] GaussR_ExeDir: does not point to a valid directory. Gauss_ScrDir: = DKB0:[G88.G92.SCR] Gauss_ArchDir: = DKB0:[G88.G92.ARCH] Unable to process auto-substitutions. Error status: SYSTEM SERVICE STATUS: %RMS-F-DEV, error in device name or inappropriate device type for operation. (Enter DKB0:[G88.G92.EXE]L1.EXE;1 at 28-NOV-1992 11:22:54) Copyright (c) 1992, Gaussian, Inc. All Rights Reserved. This work is based on the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213 The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213 Cite this work as: Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992. **************************************** Gaussian 92: VAX-VMS-G92RevC 17-Jul-1992 VAX-3100 VMS-5.3-1 Sat 28-NOV-1992 **************************************** ------------ #UMP5/sto-3g ------------ 1/29=10000/1; 2/12=2/2; 3/11=2,25=20,30=1/1,2,3,11,20; 4/7=2/1; 5/5=1/2; 8/6=5,10=1/1,4; 9/5=5/13,15; 6/7=2,8=2,9=2,10=2,19=1/1; 99/5=1,9=1/99; --------------------------- water experimental geometry --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 o h 1 0.956 h 1 0.956 2 104.5 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 0.956000( 1) 3 3 H 1 0.956000( 2) 2 104.500( 3) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.000000 2 1 0.000000 0.000000 0.956000 3 1 0.925549 0.000000 -0.239363 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.956000 0.000000 3 H 0.956000 1.511798 0.000000 Interatomic angles: H2-O1-H3=104.5 STOICHIOMETRY H2O FRAMEWORK GROUP C2V[C2(O),SGV(H2)] DEG. OF FREEDOM 2 FULL POINT GROUP C2V NOP 4 LARGEST ABELIAN SUBGROUP C2V NOP 4 LARGEST CONCISE ABELIAN SUBGROUP C2 NOP 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.117056 2 1 0.000000 0.755899 -0.468224 3 1 0.000000 -0.755899 -0.468224 ---------------------------------------------------------- Rotational constants (GHZ): 824.1771445 438.8077671 286.3496857 Isotopes: O-16,H-1,H-1 Standard basis: STO-3G (S, S=P, 5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.296. Integral buffers will be 16256 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 7 basis functions 21 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2065546047 Hartrees. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt The smallest eigenvalue of the overlap matrix is 3.414D-01 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Out2E: integral cutoff = 1.00D-10 Standard cutoffs selected in Shell. 144 INTEGRALS PRODUCED FOR A TOTAL OF 144 SHELL: FMTGEN WAS CALLED 25 TIMES. Enter DskHGP, NBasis= 7. Generating unsorted Raff 2 combos Use symmetry via Dacre-Elder procedure. NGot= 1015808 Memory for HGP= 997680 Memory for Sort= 0. Out2E: integral cutoff = 1.00D-10 0 INTEGRALS PRODUCED FOR A TOTAL OF 144 PROJECTED INDO GUESS. INITIAL GUESS ORBITAL SYMMETRIES. ALPHA ORBITALS OCCUPIED (A1) (A1) (B2) (A1) (B1) VIRTUAL (A1) (B2) BETA ORBITALS OCCUPIED (A1) (A1) (B2) (A1) (B1) VIRTUAL (A1) (B2) of initial guess= 0.0000 Alpha deviation from unit magnitude is 2.78D-17 for orbital 4. Alpha deviation from orthogonality is 1.94D-16 for orbitals 7 6. Beta deviation from unit magnitude is 2.78D-17 for orbital 4. Beta deviation from orthogonality is 1.94D-16 for orbitals 7 6. Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Unsorted integral processing. Two-electron integral symmetry used by symmetrizing Fock matrices. Two-electron integrals will be kept in memory, NGetB= 26674. IEnd= 26674 IEndB= 26674 NGot= 1015808 MDV= 997262 LenX= 981006 SCF DONE: E(UHF) = -74.9627570296 A.U. AFTER 8 CYCLES CONVG = 0.2443D-10 -V/T = 2.0050 S**2 = 0.0000 KE= 7.459176161915D+01 PE=-1.969828942017D+02 EE= 3.822182094823D+01 Annihilation of the first spin contaminant: S**2 BEFORE ANNIHILATION 0.0000, AFTER 0.0000 Range of M.O.s used for correlation: 2 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2 Open-shell transformation, MDV= 1015808 ITran=5. Compute canonical integrals, LenV= 1014868. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Compute canonical integrals, LenV= 1014868. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3592845946D-03 E2= -0.1003894435D-02 alpha-beta T2 = 0.1233367261D-01 E2= -0.3328973384D-01 beta-beta T2 = 0.3592845946D-03 E2= -0.1003894435D-02 ANorm= 0.1006504964D+01 E2= -0.3529752271D-01 EUMP2= -0.74998054552328D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.74962757030D+02 E(PMP2)= -0.74998054552D+02 CIDS: MDV= 1015808. Using original routines for 1st iteration. Using DD4UQ or CC4UQ for 2nd and later iterations. MP4(SDTQ) ========= E(PMP3)= -0.75007629461D+02 MP4(D)= -0.29972483D-02 MP4(S)= -0.94753695D-04 MP4(R+Q)= 0.24237624D-03 T4(aaa)= 0.00000000D+00 T4(aab)= -0.23682727D-04 T4(abb)= -0.23682727D-04 T4(bbb)= 0.00000000D+00 Time for triples= 1.33 seconds. MP4(T)= -0.47365455D-04 E3= -0.95749085D-02 EUMP3= -0.75007629461D+02 E4(DQ)= -0.27548721D-02 UMP4(DQ)= -0.75010384333D+02 E4(SDQ)= -0.28496258D-02 UMP4(SDQ)= -0.75010479087D+02 E4(SDTQ)= -0.28969912D-02 UMP4(SDTQ)= -0.75010526452D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.75007051321D+02 E(CISD,4)= -0.75010260751D+02 S**2, projected HF & approx projected MPn energies after annihilation of unwanted spin states (see manual for definitions): spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 annihilated s+1 0.00000 0.00000 -74.962757 -74.998055 -75.007629 -75.010526 s+1,s+2 0.00000 0.00000 -74.962757 -74.998055 -75.007629 -75.010526 UMP5: MDV= 1015808. MP5 === Saving the triples amplitudes on disk, using 96 words of disk space. T4(aaa)= 0.00000000D+00 T4(aab)= -0.23682727D-04 T4(abb)= -0.23682727D-04 T4(bbb)= 0.00000000D+00 Time for triples= 1.43 seconds. Disk space used for TT scratch files : 512 words ILLEGAL FILE OR UNIT PASSED TO FILEIO. FILEIO: IOPER= 2 IFILNO(1)= 0 LEN= 0 IPOS= 0 Q= 2640 dumping /fiocom/, unit = 1 nfiles = 99 sizext = 409600 winblk = 64 defal = T lstwrd = 1510080 number 0 0 1 2 3 4 5 base 103424 115008 101952 101666 102336 101824 102016 end 114944 1510080 101958 101730 102342 101845 102080 end1 114944 1510080 102016 101730 102400 101888 102080 wr pntr 103008 115008 101952 101666 102336 101824 102016 rd pntr 103008 115008 101958 101730 102342 101824 102016 number 6 7 8 9 10 11 12 base 101376 101754 101556 102208 102400 101888 101586 end 101476 101784 101586 102229 102464 101936 101666 end1 101476 101784 101586 102272 102464 101952 101666 wr pntr 101376 101754 101556 102208 102400 101888 101586 rd pntr 101376 101754 101556 102208 102400 101936 101666 number 13 14 15 16 17 18 19 base 101476 102272 102080 101784 101730 102464 102144 end 101556 102320 102088 101808 101754 102472 102145 end1 101556 102336 102144 101808 101754 102528 102208 wr pntr 101476 102272 102080 101784 101730 102464 102144 rd pntr 101556 102320 102088 101808 101754 102472 102144 number 20 21 22 23 24 25 26 base 101808 102528 102656 102720 102784 100608 99904 end 101817 102529 102662 102784 102790 100616 99912 end1 101817 102592 102720 102784 102848 100672 99968 wr pntr 101808 102528 102656 102720 102784 100608 99904 rd pntr 101808 102528 102662 102784 102790 100608 99904 number 27 28 29 30 31 203 501 base 99968 100032 100096 100160 100224 101376 6208 end 99974 100096 100102 100168 100232 101817 6255 end1 100032 100096 100160 100224 100288 101824 6272 wr pntr 99968 100032 100096 100160 100224 101376 6208 rd pntr 99968 100032 100096 100160 100224 101376 6208 number 502 503 506 507 508 509 514 base 6272 10496 32960 19008 89664 91456 90240 end 9022 18896 79211 27409 89679 99584 90268 end1 9024 18944 79232 27456 89728 99584 90304 wr pntr 6272 10496 32960 19008 89664 91456 90240 rd pntr 6272 10496 32960 19008 89664 91456 90240 number 515 516 517 518 520 522 523 base 90304 90368 91392 90432 90112 99776 99712 end 90360 90396 91413 91384 90117 99790 99726 end1 90368 90432 91456 91392 90176 99840 99776 wr pntr 90304 90368 91392 90432 90112 99776 99712 rd pntr 90304 90368 91392 90432 90112 99776 99712 number 524 526 528 530 532 534 536 base 100288 100416 100352 100480 100800 99584 99648 end 100337 100465 100380 100508 100828 99612 99676 end1 100352 100480 100416 100544 100864 99648 99712 wr pntr 100288 100416 100352 100480 100800 99584 99648 rd pntr 100288 100416 100352 100480 100800 99584 99648 number 538 540 545 547 548 549 551 base 99840 100864 101312 101056 101120 101248 32896 end 99868 100913 101326 101068 101204 101284 32918 end1 99904 100928 101376 101120 101248 101312 32960 wr pntr 99840 100864 101312 101056 101120 101248 32896 rd pntr 99840 100864 101326 101068 101120 101248 32896 number 552 559 562 563 564 565 569 base 32768 89344 27456 100672 100736 79296 100928 end 32782 89345 32723 100676 100740 89296 100929 end1 32832 89408 32768 100736 100800 89344 100992 wr pntr 32768 89344 27456 100672 100736 79296 100928 rd pntr 32768 89344 27456 100672 100736 79296 100928 number 571 577 579 580 581 582 583 base 114944 89536 32832 79232 89600 89472 89408 end 114972 89557 32838 79260 89614 89483 89410 end1 115008 89600 32896 79296 89664 89536 89472 wr pntr 114944 89536 32832 79232 89600 89472 89408 rd pntr 114944 89536 32832 79232 89600 89472 89408 number 584 585 598 603 606 607 619 base 89728 89792 9024 90176 100544 100992 89856 end 89746 89837 9025 90177 100552 101004 90092 end1 89792 89856 9088 90240 100608 101056 90112 wr pntr 89728 89792 9024 90176 100544 100992 89856 rd pntr 89728 89792 9024 90176 100544 100992 89856 number 991 992 993 994 995 996 997 base 448 18944 6144 1344 6080 1472 1536 end 1289 19008 6154 1374 6090 1497 6040 end1 1344 19008 6208 1408 6144 1536 6080 wr pntr 448 18944 6144 1344 6080 1472 1536 rd pntr 1289 19008 6154 1374 6090 1497 6040 number 998 999 1002 1003 9996 9997 9998 base 1408 9088 102848 102912 103360 102592 103168 end 1458 10440 102896 102960 103424 102656 103360 end1 1472 10496 102912 102976 103424 102656 103360 wr pntr 1408 9088 102896 102960 103360 102592 103168 rd pntr 1458 9088 102848 102912 103360 102592 103168 number 9999 base 102976 end 103168 end1 103168 wr pntr 102976 rd pntr 102976 dumping /fiocom/, unit = 2 nfiles = 1 sizext = 0 winblk = 64 defal = F lstwrd = 576 number 0 base 448 end 576 end1 576 wr pntr 448 rd pntr 448 From chris@glycob.ox.ac.uk Thu Mar 25 09:22:20 1993 Date: Thu, 25 Mar 1993 14:22:20 EST From: chris@glycob.ox.ac.uk To: CHEMISTRY@ccl.net Message-Id: <0096A0A1.5C92C5E0.2395@glycob.ox.ac.uk> Subject: Amber/Biosym conversion Hi netters, I would like to check that noone out there has a program that will convert Amber files from molecular dynamics runs into a format suitable to show with the Biosym program INSIGHT. If you have, I would be very grateful for details... Chris Edge, Glycobiology Institute, Oxford University, U.K. From DSMITH@uoft02.utoledo.edu Thu Mar 25 04:59:01 1993 Date: Thu, 25 Mar 1993 09:59:01 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: SC&A Conference speakers - thanks To: chemistry@ccl.net, mmodinfo@uoft02.utoledo.edu, hyperchem@autodesk.com Message-Id: <01GW7Z1OF8X00002IQ@UOFT02.UTOLEDO.EDU> Thank you to all who responded to my recent posting requesting speakers for the Scientific Computing and Automation Conference in October. I have received more than enough responses and have filled all of the remaining slots. If you have not heard from me directly, then you have not been included in the choices (I think I got back to everyone with a personal message, though). I am looking forward to a great conference and a wonderful Molecular Modeling and Computational Chemistry track. I will post details in the near future. Doug Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From au195@slc10.INS.CWRU.Edu Thu Mar 25 05:18:48 1993 Message-Id: <9303251518.AA17715@slc10.INS.CWRU.Edu> Date: Thu, 25 Mar 93 10:18:48 -0500 From: au195@cleveland.freenet.edu (Dr. Gene A. Nelson) To: chemistry@ccl.net Subject: Batching files in MOPAC Dear Netters, I am running MOPAC 5.0 in the Quanta3.3 software from MSI. I would like to run the files through automatically. Does anyone have a batch file t do this for this system? Thanks Mary Ellen -- Gene Nelson, Ph.D., Biophysics Company (Pen Based Computing and Science Advocacy), 7374 Brookside Parkway, Cleveland, Ohio, USA 44130 - 5468 Phone [Voice/Data/FAX] (216) 891 - 8809 Internet Address (same as above!): Reply-To: au195@po.CWRU.edu From zrfl0128@awshp.rus.uni-stuttgart.de Thu Mar 25 11:24:03 1993 From: zrfl0128@awshp.rus.uni-stuttgart.de (Dr. Heinz Poehlmann) Message-Id: <9303251539.AA19201@awshp.rus.uni-stuttgart.de> Subject: Galvanic process simulation software To: CHEMISTRY@ccl.net Date: Thu, 25 Mar 93 16:39:47 MEZ Hi there, does anybody know of any software which simulates galvanic processes, such as bringing chromium onto iron metal, also including fluid flow calculations ? Maybe some chemical engineers have done some work in this field already ? Thanks for any hints and help. Heinz .-------------------------------------------------------------------------. | Dr. Heinz W. Poehlmann Regionales Rechenzentrum | | Computational Chemistry & Visualization der Universitaet Stuttgart | | e-mail: poehlmann@rus.uni-stuttgart.de Allmandring 30 | | phone: (49)-711-685-5992 D-7000 Stuttgart 80, Germany | '-------------------------------------------------------------------------' From fora@iris59.biosym.com Thu Mar 25 06:27:51 1993 Date: Thu, 25 Mar 93 14:27:51 -0800 From: fora@biosym.com (Fora Chan) Message-Id: <9303252227.AA13472@iris59.biosym.com> To: CHEMISTRY@ccl.net Subject: Amber/Biosym conversion Re : > I would like to check that noone out there has a program that > will convert Amber files from molecular dynamics runs into a > format suitable to show with the Biosym program INSIGHT. InsightII can import different kinds of files with specially written free-formats. If the coordinates of each frame in the molecular dynamics runs are stored in ascii files, mostly likely, a macro can be designed for importing the data automatically. Please send in detail descriptions of the files to rcenter@biosym.com for more specific advice. Regards, Fora Chan BIOSYM From ross@cgl.ucsf.EDU Thu Mar 25 09:31:27 1993 Date: Thu, 25 Mar 93 17:31:27 -0800 Message-Id: <9303260131.AA15106@socrates.ucsf.EDU> From: ross@cgl.ucsf.edu (Bill Ross ) To: chemistry@ccl.net Subject: amber/insight For those who want to display Amber trajectories, there are two programs I know of in QCPE that do this: MD Display by Terry Lybrand and coworkers [SGI only] mdXvu by Mark Forster [xwindows in general] Also, for people who want to import Amber output files to other programs we (distributor of Amber) will supply a routine to read the "parm" file that defines identity and connectivity of the atoms in coordinate dumps. Bill Ross