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- しほこ すみい
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1
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3 Mopac2000lite, Gaussian Moapc2000lite Gaussian98 2
4 Mopac (5,5) Gaussian (3,3) MOPAC2000lite(UNIX) MOPAC MOPAC GAUSSIAN
5 2.2.1 GAUSSIAN Mopac C70 C C C70 C GAUSSIAN A 39 A.1 Mopac2000lite A A A.4 Mopac2000lite A.5 Gaussian
6 1 ( ) [1] Physical Properties of Carbon Nanotubes (R.Saito Gene Dresslhaus and M.S.Dresselhaus Imperial College Pres)[2] 1.1 ( ) 0.5nm 10nm 1m 1300cm cm 01 Tang (3,3) (SWNT) Mopac 1
7 NEC, SWNT MWNT IBM (a) (SWNT)( ) (b) (MWNT)( 2 ) (c) ( ) (e) ( ) (d) ( C
8 (a) (b) (c) (d) (e) /home2/students/zhou/texxp/eps/base/swnt.ps 2 /home2/students/zhou/texxp/eps/base/ireko.ps 3 /home2/students/zhou/texxp/eps/base/y ps 4 /home2/students/zhou/texxp/eps/wire.ps 5 /home2/students/zhou/texxp/eps/base/c ps
9 O θ F E C h =(n,m) (a) D B T C a2 a1 O θ C h A (b) ( ( (1997) ) ( ) OB AC a 1,a 2 C h = na 1 + ma 2 =(n; m); (n; m ; 0 < jmj <n) (1.1) a 1,a 2 a c0c a=ja 1 j=ja 2 j= p 3a c0c L jc h j 1(a) jc h j =(n; m) OF = na,fd = ma 6 EFD = =3 FE = ma=2 ED = p 3ma=2 jc h j = L = p p OE 2 + ED 2 = a n 2 + m 2 + nm (1.2) 6 /home2/students/zhou/texxp/eps/base/sotu1.eps
10 1 5 d t d t = L a 1 jc h j (b) tan =ED=OE 6 p 3m =tan 01 2n + m (1.3) 1.2(b) OB AC C h =(n; 0) zigzag C h =(n; n) arm-chair arm-chair ( ) zigzag ( ) (b) O C h O B OB T T a 1 a 2 T = t 1 a 1 + t 2 a 2 =(t 1 ;t 2 )( t 1 ;t 2 ) (1.4) t 1,t 2 C h T C h T t 1 = 2m + n ; t 2 = 0 2n + m (d R (2m + n) (2n + m) ); (1.5) d R d R 1.2(b) C h T OABC 7 /home2/students/zhou/texxp/eps/base/armchair.eps 8 /home2/students/zhou/texxp/eps/base/zigzag.eps
11 1 6 N jc h Tj 1 (ja 1 a 2 j) N =2 (n2 + m 2 + nm) d R (1.6) 2N 1.4 (Mopac, Gaussian) Mopac (5,5) Mopac C60 (5,5) 5,5 C VHDL
12 Gaussian (3,3) Mopac (3,3) Gaussian Gaussian Tang (3,3) 1.5 Mopac Gaussian
13 2 (5,5) Mopac (3,3) Gaussian 2.1 MOPAC2000lite(UNIX) MOPAC Mopac2000lite ab initio 4 MINDO/3(Modied Intermediate Neglect of Dierential Overlap) MNDO (Modied Neglect of Diatomic Overlap) AM1(Austin Model 1) PM3 (Parametric Method 3) NDDO (Neglect of Diatomic Dierential Overlap) MOPAC93 2 PM3 Mopac Gaussian98 Hartree Fock 10% 8
14 2 9 Gaussian Mopac Mopac lename.dat.dat Z-matrix Z-matrix i j k ` i (a)j r(a ) (b) i j k ( ) (c) i j k j k ` 2 ( ) l j r θ i ψ k 2.1: ( (1998) ) 1 SYMMETRY T=1.0D NOINTER GNORM=0.01 PM3 CH4 UHF SHIFT=1.0 PULAY C H H H H /home2/students/zhou/texxp/eps/base/ijkl.eps
15 MOPAC Mopac PM3 PM3 SYMMETRY GNORM=n n PULAY SCF Pulay SHIFT=n SCF 10 ITRY SCF 2000 T=n 14.0D(2 ) UHF RHF ( )
16 2 11 GEO-OK 2.1.4, Z (1) (2) (3) (4) (3)(4) 2.2: 2 /home2/students/zhou/texxp/eps/dummy.ps 2
17 XX XX C C C C C C C C C C XX XX C C C C C C C C C C C60 C70 C C70 C60 C60 C70
18 : ( ) C70( ) GNORM 0.1,, 2.4 Z-matrix) Mopac Z-matrix GNORM : 5 2.5: 3 /home2/students/zhou/texxp/eps/fullerene.ps 4 /home2/students/zhou/texxp/eps/c70-c75/c70dummy.ps 5 /home2/students/zhou/texxp/eps/nocaptube.ps 6 /home2/students/zhou/texxp/eps/c70-cap.ps 6
19 : 7 C C60 (5,5) wire.f zhou/bin Gradient Norm /home2/students/zhou/texxp/eps/c210.ps
20 : 8 Mopac le.arc GNORM 0.01, C90 PM3 SYMMETRY ITRY=2000 T=14.0D GNORM=0.01 Stretch C60 ->C90coodrdinates XX XX C C C C C C /home2/students/zhou/texxp/eps/bane1.ps
21 2 16 C C C C XX XX C C C90 1: PM3 SYMMETRY PULAY ITRY=2000 T=14.0D 2: PM3 SYMMETRY PULAY ITRY=2000 T=14.0D GNORM=0.01 ITRY SCF T GNORM 0.5 PRECISE 100 C170 1: PM3 SYMMETRY PULAY ITRY=2000 T=14.0D PRECISE 2: PM3 SYMMETRY PULAY ITRY=2000 T=14.0D GNORM=0.01
22 2 17 Mopac 2 SHFIT C210 C70 ( ), : C : C110 9 /home2/students/zhou/texxp/eps/c70.ps 10 /home2/students/zhou/texxp/eps/c110.ps 10
23 : C FORCE FORCE Gradient norm 0.01 Mopac Z-matrix Gradient norm 0.01 FORCE XYZ Gradient norm Gradient norm 0.01 mopac2000lite2vib outputle ( A.1 2N-6 Mopac2000lite 1000 (5,5) (3,3) SCIENCE OF FULLERENE AND CARBON NANOTUBE Academic Press 11 /home2/students/zhou/texxp/eps/c210.ps
24 C : : 13 Mopac ( ) C /home2/students/zhou/texxp/eps/wireout.ps 13 /home2/students/zhou/texxp/eps/c210wire.ps
25 ( A.2 zhou/bin/mimizu.f (5,5) (Z-matrix) { m mimizu.dat ( A.3 zhou/bin/wire.f (5,5) (Zmatrix) m, n wire.dat ( A.1 zhou/bin/mopac2000lite2vib.c Mopac UNIX mopac2000lite.exe Mopac format Windows VisualC6++ XMOL
26 2 21 Mopac output ( c90-cycle2 ) n amp(10-40 ) animation vector (3n-6 ) zhou/bin/mopac2inf.c Mopac UNIX mopac2000lite.exe Mopac grep FREQ grep T-DIPO Freq T-DIPO lename.inf(xmgr ) infrared.sh mopac2inf./c70/c70.dip mopac2inf./c90/c90.dip mopac2inf./c110/c110.dip mopac2inf./c130/c130.dip mopac2inf./c150/c150.dip mopac2inf./c170/c170.dip mopac2inf./c190/c190.dip mopac2inf./c210/c210.dip getinfo.sh grep CPU./c70/* >./c70/c70.cputime grep CPU./c90/* >./c90/c90.cputime grep CPU./c110/* >./c110/c110.cputime grep CPU./c130/* >./c130/c130.cputime grep CPU./c150/* >./c150/c150.cputime grep CPU./c170/* >./c170/c170.cputime grep CPU./c190/* >./c190/c190.cputime grep CPU./c210/* >./c210/c210.cputime grep MEM./c70/* >./c70/c70.mem grep MEM./c90/* >./c90/c90.mem grep MEM./c110/* >./c110/c110.mem grep MEM./c130/* >./c130/c130.mem grep MEM./c150/* >./c150/c150.mem
27 2 22 grep MEM./c170/* grep MEM./c190/* grep MEM./c210/* >./c170/c170.mem >./c190/c190.mem >./c210/c210.mem
28 GAUSSIAN GAUSSIAN98 Gaussian Gaussian98 Gaussian Gaussian Hartree-Fork B3LYP Moller-Plesset MP2 CASSCF Hartree-Fork GAUS- SIAN Mopac Hartree Fork Mopac 10% 20% Hartree-Fork Gaussian98 Mopac2000lite 3 3 Mopac XYZ Gaussian babel -ixyz 0303.xyz -ozmat 0303.com
29 com Gaussian babel Mopac Z-matrix XYZ.out XYZ Mopac PM3 1SCF PRECISE AIGOUT SCF.out XYZ Gaussian98 Opt+Fre SCF tight %chk=2bai40mopt.chk %nproc=1 %mem=40mw # opt=(calcfc,tight) freq=noraman rhf scf=tight chk mem opt raman freq scf=tight
30 3 3.1 Mopac C70 C : C70 C /home2/students/zhou/texxp/eps/c70-c210/c70.ps 2 /home2/students/zhou/texxp/eps/xmgr/c70ir.ps 25
31 : C90
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19 20 Gaussian 20 Gaussian 1998 J. A. Pople Gaussian Windows Macintosh Gaussian 12 [1] 21 HPC2500 Gaussian Gaussian 03 IT Gaussian Gaussian Gaussian 94 5 [2-6] Gaussian 98 1 [7] Gaussian 03 Gaussian 03
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3_MOPAC入門及び分子モデル作成
3. MOPAC 入門及び Winmostar による分子モデル作成 3.1 MOPAC 3.1.1 分子軌道法の種類分子軌道法は大きく二つに分けられる 一つは, 非経験的 (ab initio) 分子軌道法であり, 一つは半経験的 (semi-empirical) 分子軌道法である ab initio( ラテン語で 初めから の意 ) 分子軌道法は,Hartree-Fock-Roothaan 式をなるべく近似式を用いないようにして解く方法である
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B3LYP/6-31G* Hartree-Fock B3LYP Hartree-Fock 6-31G* Hartree-Fock LCAO Linear Combination of Atomic Orbitals Gauss Gaussian-Type Orbital: GTO Gaussian- Type Function: GTF 2 23 1 1 X, Y, Z x, y, z l m n
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量子化学 原田 講義概要 第 1 回 概論 量子化学の基礎 第 2 回 演習 1 第 3 回 分子の電子状態の計算法 (Hückel 法 ) 第 4 回 演習 2 第 5 回 近似を高めた理論化学計算法 第 6 回 演習 3 第 7 回 試験 3 近似を高めた理論化学計算法 到達目標 : 近似を高めた理論化学計算法の概要を知る. 経験的と非経験的計算法 cf. 定性的 定量的 半経験的 : 計算途中で経験的パラメータを部分的に導入して計算コストを下げる.
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