量子化学計算ソフトウエアGaussian - X-Ability

1 2011 10 11 . Gaussian .. rkoga@x . Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. 10:30 Gaussian .. 12:00 . 13:00 . Gaussian Winmostar .. 16:30 . Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. Gaussian/GAMESS . XA CHEM SUITE . (FOCUS).. Winmostar .. ( )TS TSDB . Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. URL. Gaussian,inc Changes between G09 and G03.. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Gaussian . Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Gaussian .. / . MP2/6 31G*. Gaussian .. Linux 64bit 4GB .. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Hartree Fock . F C C SC. a (r) b (r ) c (r' ) d (r' ).

2 SCF ( ab | cd ) dr ' dr ERI. | r r' |. C a C *a 2 . 2/ N. F H . core a .. P . 1. H . core 2 . H . core G . Density Matrix (P) : Initial Guess . SCF . ERI (ab|cd) : O N . 4. N I/O .. Density Matrix ERI = J-matrix : Coulomb potential matrix Density Matrix ERI = K-matrix : O N HF exchange matrix . 4. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Gaussian .. QM/MM, ONIOM .. B3 LYP/6 31G . Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Gaussian .. or .. NIST DB Scifinder poor . Viewer . etc. Z matrix .. checkpoint file . Guess=read etc.. HF Pure DFT (BLYP etc.) vdw 6 31G poor etc. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Gaussian .. Winmostar . GaussView Gaussian . GUI Gaussian . etc Facio , Gabedit .. or .. Copyright (C) 2011 X-Ability Co.,Ltd.

3 All 11 Oct 2011. rights reserved.. Gaussian98 . 2004-273389 4158562.. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. ( ). 2007-087514 4324680 .. ( ) .. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Gaussian . Route(#). N,P,T #P . Keyword B3 LYP/6 31G* opt freq . Checkpoint file . mem, nproc, .. Cartesian / Z matrix .. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. ( ). #p rohf/4 31g pop=(reg,npa) test force scf=conventional . Gaussian Test Job 002 (Part 1): METHYL RADICAL,C3V,2 A 1,UHF/4 31G STRUCTURE using L502 . 0,2 . Winmostar(Tencube C ) . X,1,1. 3D . H,1,R,2,A . H,1,R,2,A,3,120.,0. H,1,R,2,A,3, 120.,0. R= C3V 6 2 . A= Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Gaussian . Windows GUI .. Winmostar . (Linux) . GAUSS_EXEDIR.

4 $GAUSS_EXEDIR/g09 < > log &. tail f log . ps aux | grep (link , l502 ). kill 9 process_num Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. computing nodes node0. Job1 cpu0. jobs sche uler Job2 cpu1. Job3 cpu2. 4 2 1 Job3 cpu3. submit node1. 7 5 3 Job Queue Job4. 8 7 6 5 4 3 2 1 Job4. Job5. Job5. 8 6. node2. Job6.. Job6.. Job6. Job6. 11 Oct 2011 Copyright (c) 2010 ANCL. All rights reserved. 17.. LSF Platform Computing (Canada) package . PBS Altair Engineering (US) package . Torque Cluster Resources (US) free download Sun Grid Engine Oracle (US) free package . LoadLeveler IBM US) package IBM. NQS (ParallelNavi) Fujitsu Japan system . Condor University of Wisconsin (US) free download .. ShareTask ANCL (Japan) package and . integration . ClodSynthe TS Technology (Japan) package and . integration 18.

5 Copyright (c) 2010 ANCL All rights reserved.. Gaussuan, GAMESS, MOPAC . /GUI/ . / . / / . 11 Oct 2011 19. Gaussian .. $GAUSS_EXEDIR/tests/com/test000 . cubegen, formchk, freqmem .. EMSL Basis Set Exchange Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. Gaussian . / / . Gaussian . GUI .. Gaussian GUI .. Gaussian . # Winmostar Gaussian . Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. 2011/10/11,12.. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Winmostar GUI.. MOPAC6 MOPAC7 . CNDO/S UV-VIS .. GUI. Gaussian GAMESS .. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. Winmostar AM1 EF PRECISE GNORM= NOINTER GRAPHF. Winmostar O 0 0 0 0 0 0 0 0 0. H 1 0 0 0 0 1 0 0. H 1 1 0 0 1 2 0.. AM1 EF PRECISE GNORM= NOINTER GRAPHF. Winmostar Winmostar ATOM.

6 NUMBER. CHEMICAL. SYMBOL.. BOND LENGTH. (ANGSTROMS). BOND ANGLE. (DEGREES). TWIST ANGLE. (DEGREES). (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC. 1 O. 2 H * 1. 3 H .96000 * * 1 2. CARTESIAN COORDINATES. NO. ATOM X Y Z. 1 O .0000 .0000 .0000. 2 H .0000 .0000. Copyright (C)3 2011 X-Ability H Co.,Ltd. All .9400 .0000. 11 Oct 2011 H:rights (AM1): reserved. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985). O: (AM1): DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985). Winmostar . $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=CART. %nproc=1 MAXIT=200 NZVAR=0 $END. !%chk=temp AM1 EF PRECISE GNORM= NOINTER GRAPHF $SYSTEM TIMLIM=600000 MWORDS=10 $END. # hf/sto-3g opt pop=full gfprint $STATPT NSTEP=100 OPTTOL= $END. Winmostar $SCF DIRSCF=.T. DAMP=.T. $END. C 1 Winmostar1. 1 $BASIS GBASIS=STO NGAUSS=3 $END. C 1 1 1 $GUESS GUESS=HUCKEL $END.

7 C 1 0 1. 1 1 $DATA. C 1 C 1 1 WINMOSTAR. C 1 C 1 1 C1. C 1 C 1 1 C C 1 C 1 1 C H 1 C 1 1 C H 1 C 1 1 C H 1 C 1 1 C H 1 H 1 1 C H 1 H 1 1 C C 1 H 1 1 H H 1 H 1 1 H H 1 H 1 1 H H 1 C 1 1 H H H H C H H H H $END. MOPAC. 11 Oct 2011. Gaussian Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. GAMESS. MOPAC Gaussian GAMESS. COORDINATES OF ALL ATOMS ARE (ANGS). Standard orientation: ATOM CHARGE X Y Z. FINAL GEOMETRY OBTAINED ---------------------------------------- ----------------------------- ---------------------------------------- -------------------- AM1 EF PRECISE GNORM= NOINTER Center GRAPHF Atomic Atomic C Coordinates (Angstroms). Number Number Type C X Y Z Winmostar ---------------------------------------- ----------------------------- C C .0000000 0 .000000 0 1 .000000 60 0 C 1 .000000 0 2 .000000 60 0 C 1 1 3.

8 000000 60 0 C C 1 1 4. 61 0 C 1 1 5 61 0 H C 1 1 6 .480808 61 0 H C 1 1 7 .010944 61 0 H H 1 1 8. 11 0 H 1 1 9. 11 0 H H 1 1 10 11 0 C H 1 1 11. 11 0 H H 1 12. 1 11 0 H C 1 1 13. 61 0 H 1 14. 1 11 0 H 1 1 15 11 0 H 1 16. 1 11 0 Winmostar . Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. GaussView Facio Spartan MOLDEN. HyperChem MOLEKEL. Chem3D. Ghemical SIGRESS. MolWorks Gabedit ( ). Avogadro Winmostar ( ) ChemCrat Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Winmostar .. Gaussian GAMESS,MOPAC . PC Linux .. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. isooctane fluorene caffeine Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Tencube/WM Winmostar . Tencube/WM. Tencube/WM . Windows .. Winmostar Windows . Unix(Linux).

9 MOPAC6 CNDO/S( . ) GAMESS Gaussian . Tencube/WM .. Z-Matrix .. OS. Windows 2000/XP/Vista/7.. UV-VIS.. Z-Matrix . MOPAC Gaussian Z-Matrix .. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. MOPAC6 CNDO/S( . ).. MOPAC Gaussian GAMESS. Ovality .. PIO IR.. NMR .. NMR.. 99,750. 49,350. 290-0026 1-6-1. TEL:0436-25-1964 FAX:0436-25-1964. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. Winmostar MOPAC6 Gaussian GAMESS. (03,09) (2010). UV/VIS. CNDO/S TDDFT TDDFT . IR. NMR. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. NMR . (Core2 Duo ). Gaussian(GIAO) 2 min 49 sec Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011 GAMESS(GIAO). rights reserved. 350 min Winmostar . L/D= Ovality . Aspect Ratio Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.

10 Journal of Computer Aided Chemistry , , 18-29 (2006).. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Linux .. Linux . LSF or PBS or Torque . Gaussian GAMESS. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. FOCUS. TSUBAME. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. Gaussian . 2011/10/11,12. TS . Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved. TS . CASS (TS ). CASS .. ( ) . ( ) I . NDA .. CASS CASS. TS .. ( ). CASS (H21 ). CASS . 0 30 .. PET . 1/11 . (D ) (C ) (K ) 10,000 /kg 5,000 /kg ( ).. 1) 3) . 200 .. 1000 IRC) .. 2) 4) . TD-DFT .. GIAO .. Copyright (C) 2011 X-Ability Co.,Ltd. All 11 Oct 2011. rights reserved.. Copyright (C) 2011 X-Ability Co.