2002 9710178 15 2 6
, 1 1 15 2 6
Mopac2000lite, Gaussian Moapc2000lite Gaussian98 2
1 1 1.1... 1 1.2... 2 1.3... 2 1.3.1... 2 1.3.2... 4 1.3.3... 5 1.4... 6 1.4.1 Mopac (5,5)... 6 1.4.2 Gaussian (3,3)... 7 1.5... 7 2 8 2.1 MOPAC2000lite(UNIX)... 8 2.1.1 MOPAC... 8 2.1.2... 9 2.1.3 MOPAC... 10 2.1.4... 11 2.1.5... 13 2.1.6... 14 2.1.7... 18 2.1.8... 19 2.1.9... 20 2.2 GAUSSIAN98... 23 1
2.2.1 GAUSSIAN98... 23 2.2.2... 23 3 25 3.1 Mopac 5 5 25 3.1.1 C70 C210... 25 3.1.2 C210... 29 3.1.3 C70 C75... 32 3.2 GAUSSIAN 3 3... 35 3.2.1... 35 4 37 A 39 A.1 Mopac2000lite... 39 A.2 5 5... 51 A.3... 61 A.4 Mopac2000lite... 72 A.5 Gaussian... 74 2
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 01 1500cm 01 Tang (3,3) (SWNT) Mopac 1
1 2 1.2 1991 NEC,1985 1996 SWNT MWNT IBM 1.3 1.3.1 1.1 (a) (SWNT)( ) (b) (MWNT)( 2 ) (c) ( ) (e) ( ) (d) ( C
1 3 1 2 (a) (b) (c) 3 4 5 (d) (e) 1.1. 1 /home2/students/zhou/texxp/eps/base/swnt.ps 2 /home2/students/zhou/texxp/eps/base/ireko.ps 3 /home2/students/zhou/texxp/eps/base/y120-80.ps 4 /home2/students/zhou/texxp/eps/wire.ps 5 /home2/students/zhou/texxp/eps/base/c240+1010.ps
1 4 1.3.2 O θ F E C h =(n,m) (a) D B T C a2 a1 O θ C h A (b) 6 1.2.( ( (1997) ) 1.2 1.2 ( ) 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 1.412 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
1 5 d t d t = L a 1 jc h j 01 6 1 1.2(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 30 0 7 8 1.3.arm-chair ( ) zigzag ( ) 1.3.3. 1.2(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
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) 1.4.1 Mopac (5,5) Mopac C60 (5,5) 5,5 C VHDL
1 7 1.4.2 Gaussian (3,3) Mopac (3,3) Gaussian Gaussian Tang (3,3) 1.5 Mopac Gaussian
2 (5,5) Mopac (3,3) Gaussian 2.1 MOPAC2000lite(UNIX) 2.1.1 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
2 9 Gaussian98 0.8929 Mopac 0.9172 3 2.1.2 Mopac lename.dat.dat 1 2 4 Z-matrix Z-matrix 2.1 2.1 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 0.00000 0 0.00000 0 0.00000 0 0 0 0 H 1.09000 1 0.00000 0 0.00000 0 1 0 0 H 1.09000 0 109.47000 1 0.00000 0 1 2 0 H 1.09000 0 109.47000 0 120.00000 0 1 2 3 H 1.09000 0 109.47000 0-120.00000 0 1 2 3 1 /home2/students/zhou/texxp/eps/base/ijkl.eps
2 10 2 1 3 4 5 3 2 4 5 2.1.3 MOPAC Mopac PM3 PM3 SYMMETRY GNORM=n n 0.01 0.1 PULAY SCF Pulay SHIFT=n SCF 10 ITRY SCF 2000 T=n 14.0D(2 ) UHF RHF ( )
2 11 GEO-OK 2.1.4, 2.2 1 2 Z (1) 3 12 1 2 (2) 13 14 1 2 (3) 15 24 13 14 (4) (3)(4) 2.2: 2 /home2/students/zhou/texxp/eps/dummy.ps 2
2 12 2.2 XX 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0 XX 3.59000000 1 0.0000000 0 0.0000000 0 1 0 0 C 3.55260900 1 24.1136400 1 0.0000000 0 1 2 0 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 3 2 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 4 3 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 5 4 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 6 5 0.0289 C 3.55260900 1 24.1136400 1 180.0000000 0 1 2 3 0.0289 C 3.55260900 1 72.0000000 0 0.0000000 0 1 8 7 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 9 8 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 10 9 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 11 10 0.0289 XX 1.19585736 1 90.0000000 0 90.0000000 0 1 2 3 XX 3.59000000 1 90.0000000 0 0.0000000 0 13 1 2 C 3.55260900 1 11.9032621 1 90.0000000 0 13 14 1-0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 13 15 14-0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 13 16 15-0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 13 17 16-0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 13 18 17-0.0289 C 3.55260900 1 11.9032621 1 180.0000000 0 13 14 15-0.0289 C 3.55260900 1 72.0000000 0 0.0000000 0 13 20 19-0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 13 21 20-0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 13 22 21-0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 13 23 22-0.0289 C60 C70 C60 2.3 C70 C60 C60 C70
2 13 3 4 2.3: ( ) C70( ) 2.1.5 GNORM 0.1,, 2.4 Z-matrix) Mopac Z-matrix GNORM 0.1 2.4: 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
2 14 2.6: 7 C60 2.5 2.6 C60 (5,5) wire.f zhou/bin 2.1.6 Gradient Norm 2.7 7 /home2/students/zhou/texxp/eps/c210.ps
2 15 2.7: 8 Mopac le.arc GNORM 0.01, C90 PM3 SYMMETRY ITRY=2000 T=14.0D GNORM=0.01 Stretch C60 ->C90coodrdinates XX 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0 XX 3.59000000 1 0.0000000 0 0.0000000 0 1 0 0 C 3.55260900 1 24.1136400 1 0.0000000 0 1 2 0 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 3 2 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 4 3 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 5 4 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 6 5 0.0289 C 3.55260900 1 24.1136400 1 180.0000000 0 1 2 3 0.0289 8 /home2/students/zhou/texxp/eps/bane1.ps
2 16 C 3.55260900 1 72.0000000 0 0.0000000 0 1 8 7 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 9 8 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 10 9 0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 1 11 10 0.0289 XX 1.19585736 1 90.0000000 0 90.0000000 0 1 2 3 XX 3.59000000 1 90.0000000 0 0.0000000 0 13 1 2 C 3.55260900 1 11.9032621 1 90.0000000 0 13 14 1-0.0289 C 3.55260900 1 72.0000000 0 180.0000000 0 13 15 14-0.0289.... 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
2 17 Mopac 2 SHFIT 2.8 2.6 C210 C70 ( ), 1 2 3 2.8: C70 9 2.9: C110 9 /home2/students/zhou/texxp/eps/c70.ps 10 /home2/students/zhou/texxp/eps/c110.ps 10
2 18 2.10: C210 11 2.1.7 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
2 19 2.1.8 C 2.11 2.12 2.11: 12 2.12: 13 Mopac 0 0 0 (0+0.003 180-0.003 ) C70 5 12 /home2/students/zhou/texxp/eps/wireout.ps 13 /home2/students/zhou/texxp/eps/c210wire.ps
2 20 2.1.9 ( 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
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
2 22 grep MEM./c170/* grep MEM./c190/* grep MEM./c210/* >./c170/c170.mem >./c190/c190.mem >./c210/c210.mem
2 23 2.2 GAUSSIAN98 2.2.1 GAUSSIAN98 Gaussian Gaussian98 Gaussian Gaussian Hartree-Fork B3LYP Moller-Plesset MP2 CASSCF Hartree-Fork GAUS- SIAN Mopac Hartree Fork Mopac 10% 20% Hartree-Fork 0.8929 2.2.2 Gaussian98 Mopac2000lite 3 3 Mopac XYZ Gaussian babel -ixyz 0303.xyz -ozmat 0303.com
2 24 0303.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
3 3.1 Mopac 5 5 3.1.1 C70 C210 1 2 3.1: C70 C70 1 1 /home2/students/zhou/texxp/eps/c70-c210/c70.ps 2 /home2/students/zhou/texxp/eps/xmgr/c70ir.ps 25
3 26 3 4 3.2: C90