P 和佐田.indd

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1 B3LYP/6-31G* X HGS MOL-TALOU [1]

2 1 2-4 II CS Chem Office [2] Molecular Dynamics 1 ChemDraw 2 3 Chem 3D 4 Gaussian Input X

3 Cu 41 Cu H C N a b 2a II X 2b N-C N H OPT=ModRedundant n 1 n 2 r Å n 1 n 2 r

4 User s Guide Opt ModRedundant [3] #P B3LYP/3-21G OPT=ModRedundant Cu N N H H Å ModRedundant 1.01 Å 1.03 Å OPT=ModRedundant Z- Z- 1 [4] 2a 9 #P B3LYP/3-21G OPT Cu N N H H Z- XYZ

5 0 2a 15 MOLCAT forceforce force force 1 B3LYP/6-31G* PM3 AM1 2a N PM3 PM3 Zn

6 #P PM3 OPT=ModRedundant bis(diphenylbiguanidato)copper(ii) ion 0 1 Zn N N H F 3 F 5 F 41 F 43 F OPT=ModRedundant fix F force Z- OPT=Z-Matrix OPT=Z-Matrix Z- force force force force UNIX [5] hpc% g03st UNIX hpc% grep 'Maximum F' Maximum Force NO Maximum Force NO Maximum Force NO Maximum Force NO Maximum Force NO HF/3-21G 6-31G* PM3

7 force HF B3LYP hpc% grep 'E(' SCF Done E(UB+HF-LYP) = A.U. after 74 cycles SCF Done E(UB+HF-LYP) = A.U. after 47 cycles SCF Done E(UB+HF-LYP) = A.U. after 51 cycles SCF Done E(UB+HF-LYP) = A.U. after 41 cycles SCF Done E(UB+HF-LYP) = A.U. after 47 cycles SCF Done E(UB+HF-LYP) = A.U. after 43 cycles 3 1 II 2- RHF/6-31G* 69 force force エネルギ - (a.u.) エネルギー N N Zn N N 最大 force (Hartree/Bohr or Radian) 計算回数最大 force force force force 1

8 moled MOLCAT [6] MOLCAT moled MOLCAT hpc% moled < Zn N N HF B3LYP post SCF 1 Gaussian 1 5 UNIX tail [4] Optimized Parameters -DE/DX = Optimized Parameters force

9 force IOP 2/16=1 C s C Å xy z Å #P B3LYP/3-21G OPT IOP(2/16=1) Cu force force ***** Gaussian OPT=CheckCoordinates

10 OPT=Restart OPT=ReadFC SCF SCF SCF=Restart CHKBAS GEN %CHK=Cubg2.chk #P B3LYP/GEN OPT=(MAXCYC=1) SCF=(RESTART,MAXCYC=500) Cu Cu G **** N 0 **** OPT MAXCYC SCF MAXCYC SCF SCF 64 SCF restart SCF OPT=Restart MAXCYC OPT=Restart

11 http//wm.cc.nagoya-u. ac.jp 1 6 force Opt [3] [7] Link 0 %CHK 3 4 Initial command -scrdir Gaussian PID Entering Gaussian System, Link 0=g03 Initial command /opt/apl/sp/g03/l1.exe /large_tmp0/gtmp/gau-760.inp -scrdir=/large_tmp0/gtmp/ Entering Link 1 = /opt/apl/sp/g03/l1.exe PID= 762. Copyright(c)1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. /large_tmp0/gtmp/gau-762.chk hpc% cp /large_tmp0/gtmp/gau-762.chk xxx.chk

12 OPT=Restart %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(RESTART,MAXCYC=200) GUESS=CHECKPOINT CHKBAS OPT MAXCYC SCF=Restart MAXCYC OPT=Restart Gaussian OPT=ReadFC %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(READFC,MAXCYC=100) GEOM=CHECKPOINT GUESS=CHECKPOINT Restart MAXCYC GEOM=CHECKPOINT GUESS=CHECKPOINT

13 GUESS=CHECKPOINT OPT=ModRedundant force Force OPT=CALCFC OPT=CALCALL CALCFC CALCALL %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(CALCALL,MAXCYC=20) GEOM=CHECKPOINT GUESS=CHECKPOINT 2a GDIIS Generalized Direct Inversion in the Iterative Subspace extrapolation method ReadFC CalcFC CalcAll OPT %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(READFC,GDIIS,MAXCYC=100) GEOM=CHECKPOINT GUESS=CHECKPOINT force IOP 1/8=5 0.1 Bohr 0.1 radian IOP 1/8=101/8=N N 0.01N Bohr

14 0.01N radian %CHK=CuPhBg2.chk #P B3LYP CHKBAS OPT=(READFC,GDIIS,MAXCYC=100) GEOM=CHECKPOINT GUESS=CHECKPOINT IOP(1/8=5) 1/...,8=5,.../3(1); 1/...,8=5,.../3(-n); 1/ Gaussian Link 103 / / 8= OPT=Restart Gaussian force [1] MOL-TALOUTalous Inc. http// [2] CS ChemOffice CambridgeSoft Corp [3] Æ. Frisch, M. J. Frisch, G. W. Trucks "Gaussian 03 User s Reference", Gaussian, Inc http// [4] "Gaussian 03 1 " Vol. 5 No [5] 3

15 .out.log Gaussian [6] Y. Tsutsui and H. Wasada, Chem. Lett., http//www2.itc.nagoya-u.ac.jp/ sys_riyou/hpc/index.htm MOLCAT [7] http// Overlay 1

P 和佐田.indd

P 和佐田.indd Gaussian 03 Q Gaussian 03 [1,2] Q U S 1 2 k B 1.38054 10 23 JK 1 T 1 2 Q el Q trans Q rot Q vib 3 Q Q el Q trans Q rot Q vib 1 24 5 U E el E trans E rot E vib S S el S trans S rot S vib 6 3 4 5 6 R R 1.987