量子化学計算ソフトウエアGaussian - x-ability.co.jp

1 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. Gaussian rkoga@x 2011 10 11 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. 10:30 Gaussian 12:00 13:00 Gaussian Winmostar 16:30 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. Gaussian/GAMESS XA CHEM SUITE (FOCUS) Winmostar ( )TS TSDB 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. URLG aussian,inc Changes between G09 and G03 ( ) 11 Oct 2011 Copyright (C) 2011 X-Ability Co.

2 ,Ltd. All rights 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. Gaussian / MP2/6 31G* Gaussian Linux 64bit 4GB 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights Fock GHPHCCHF corecoreNaaacore 212/2*Density Matrix (P): Initial Guess SCF ERI (ab|cd): N I/O Density Matrix ERI= J-matrix: Coulomb potential matrixDensity Matrix ERI=K-matrix: HF exchange matrix 4NO 4NO drdrrrrrrrcdabdcba'|'|)'()'()()()|( SCCCF SCF ERI11 Oct 2011 Copyright (C) 2011 X-Ability Co.

3 ,Ltd. All rights QM/MM, ONIOM B3 LYP/6 31G 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights or NIST DB Scifinder poor Viewer etc. Z matrix checkpoint file Guess=read etc. HF Pure DFT (BLYP etc.) vdw 6 31G poor Oct 2011 Copyright (C) 2011 X-Ability Co.

4 ,Ltd. All rights Winmostar GaussView Gaussian GUI Gaussian etc Facio , Gabedit or 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. Gaussian98 2004-273389 4158562 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. ( ) 2007-087514 4324680 ( ) 11 Oct 2011 Copyright (C) 2011 X-Ability Co.

5 ,Ltd. All rights Route(#) N,P,T #P Keyword B3 LYP/6 31G* opt freq Checkpoint file mem, nproc, Cartesian / Z matrix 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All 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 CX,1,1. H,1,R,2,AH,1,R,2,A,3,120.,0H,1,R,2,A,3, 120.,0R= C3V 6 2 A= (Tencube) 3D 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights Windows GUI Winmostar (Linux) GAUSS_EXEDIR $GAUSS_EXEDIR/g09 < > log & tail f log ps aux | grep (link , l502 ) kill 9 process_num11 Oct 201183651 node0 Job1 Job2 Job3 Job3node2 Job6 Job6 Job6 Job6node1 Job4 Job4 Job5 Job587654321 Job Queuecpu0cpu1cpu2cpu3submitcomputing nodesjobs247 sche uler17 Copyright (c) 2010 ANCL.

6 All rights reserved. LSFP latform Computing (Canada)package PBSA ltair Engineering (US)package TorqueCluster Resources (US)free downloadSun Grid EngineOracle (US)free package LoadLevelerIBM US)package IBMNQS (ParallelNavi)Fujitsu Japan system CondorUniversity of Wisconsin (US)free download ShareTaskANCL (Japan)package andintegration ClodSyntheTS Technology (Japan)package andintegration 18 Copyright (c) 2010 ANCL All rights Oct 2011 19 Gaussuan, GAMESS, MOPAC /GUI/ / / / 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights $GAUSS_EXEDIR/tests/com/test000 cubegen, formchk, freqmem EMSL Basis Set Exchange Oct 2011 Copyright (C) 2011 X-Ability Co.

7 ,Ltd. All rights reserved. Gaussian / / Gaussian GUI Gaussian GUI # Winmostar Gaussian Gaussian 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. 2011/10/11,12 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights reserved. GUIW inmostar GUIMOPAC6 MOPAC7 CNDO/S UV-VIS Gaussian GAMESS 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights AM1 EF PRECISE GNORM= NOINTER GRAPHFW inmostarO 0 0 0 0 0 0 0 0 0H 1 0 0 0 0 1 0 0H 1 1 0 0 1 2 0AM1 EF PRECISE GNORM= NOINTER GRAPHFW inmostarATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLENUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC1 O 2 H * 13 H.

8 96000 * * 1 2 CARTESIAN COORDINATES NO. ATOM X Y Z1 O .0000 .0000 .00002 H .0000 .00003 H .9400 .0000H: (AM1): 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 11 Oct 2011 Copyright (C) 2011 X-Ability Co.,Ltd. All rights GaussianGAMESSAM1 EF PRECISE GNORM= NOINTER GRAPHFW inmostarC 1 1 1C 1 1 1C 1 1 1C 1 1 1C 1 1 1C 1 1 1C 1 1 1H 1 1 1H 1 1 1H 1 1 1H 1 1 1H 1 1 1C 1 1 1H 1 1 1H 1 1 1H 1 1 1%nproc=1!

9 %chk=temp# hf/sto-3g opt pop=full gfprintWinmostar0 1 C C C C C C C H H H H H C H H H $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=CARTMAXIT=200 NZVAR=0 $END$SYSTEM TIMLIM=600000 MWORDS=10 $END$STATPT NSTEP=100 OPTTOL= $END$SCF DIRSCF=.T. DAMP=.T. $END$BASIS GBASIS=STO NGAUSS=3 $END$GUESS GUESS=HUCKEL $END$DATAWINMOSTARC1C $END11 Oct 2011 Copyright (C) 2011 X-Ability Co.

10 ,Ltd. All rights GaussianGAMESSFINAL GEOMETRY OBTAINED AM1 EF PRECISE GNORM= NOINTER GRAPHFW inmostarC .0000000 0 .000000 0 .000000 0C 1 .000000 0 .000000 0C 1 1 .000000 0C 1 1 1C 1 1 1C 1 1 .480808 1C 1 1 .010944 1H 1 1 1H 1 1 1H 1 1 1H 1 1 1H 1 1 1C 1 1 1H 1 1 1H 1 1 1H 1 1 1 Standard orientation: ---------------------------------------- -----------------------------Center Atomic Atomic Coordinates (Angstroms)