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crystal0714金虫 (小有名气)
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【求助】用Gaussian03中的Field关键词加电场计算的结果如何分析？
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尝试用field这个关键词对分子进行加电场计算，有文献用这个计算后看HOMO-LUMO的轨道能隙，想问下有哪位大侠知道这个HOMO，LUMO的能量是从结果文件中就可以得到还是要再算下NBO才能得到？ 最好能告诉下log文件的各个部分的含义。谢谢！ 下面附上CH4的输入和输出文件做参考。 输入文件： %chk=CH4.chk %mem=6MW %nproc=1 # RHF/3-21G Field=x+60 Opt=Z-Matrix NoSymm Z-Matrix optimization 0 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 H 1 B4 3 A3 2 D2 B1 1.07000000 B2 1.07000000 B3 1.07000000 B4 1.07000000 A1 109.47120255 A2 109.47125080 A3 109.47121829 D1 -119.99998525 D2 120.00000060 部分输出文件： SCF Done: E(RHF) = -39.9770907897 A.U. after 7 cycles Convg = 0.1159D-08 -V/T = 2.0022 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019440 -0.000000001 -0.000001834 2 1 -0.000008160 0.000000000 0.000001522 3 1 -0.000003562 0.000000000 -0.000002120 4 1 -0.000003859 0.000003249 0.000001216 5 1 -0.000003859 -0.000003249 0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019440 RMS 0.000005895 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000002( 1) 3 H 1 -0.000003( 2) 2 0.000014( 5) 4 H 1 -0.000001( 3) 3 0.000010( 6) 2 -0.000003( 8) 0 5 H 1 -0.000001( 4) 3 0.000010( 7) 2 0.000003( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000014143 RMS 0.000006849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 1.04D+00 RLast= 3.79D-03 DXMaxT set to 3.00D-01 The second derivative matrix: B1 B2 B3 B4 A1 B1 0.37589 B2 0.00436 0.37749 B3 0.00295 0.00362 0.37470 B4 0.00295 0.00362 0.00240 0.37470 A1 0.00121 0.00123 0.00061 0.00061 0.23889 A2 0.00097 0.00121 -0.00011 0.00084 0.04438 A3 0.00097 0.00121 0.00084 -0.00011 0.04438 D1 -0.00020 -0.00027 0.00016 -0.00014 0.06730 D2 0.00020 0.00027 0.00014 -0.00016 -0.06730 A2 A3 D1 D2 A2 0.24604 A3 0.04167 0.24604 D1 -0.00028 -0.06487 0.21802 D2 0.06487 0.00028 -0.10751 0.21802 Eigenvalues --- 0.07759 0.12845 0.23729 0.33047 0.37218 Eigenvalues --- 0.37230 0.37231 0.38615 0.39304 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00051. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04639 0.00000 0.00000 0.00000 0.00000 2.04640 B2 2.04861 0.00000 0.00000 -0.00001 -0.00001 2.04860 B3 2.04555 0.00000 0.00000 0.00000 0.00000 2.04555 B4 2.04555 0.00000 0.00000 0.00000 0.00000 2.04555 A1 1.91470 0.00001 0.00000 0.00006 0.00006 1.91477 A2 1.91292 0.00001 0.00000 0.00002 0.00002 1.91294 A3 1.91292 0.00001 0.00000 0.00002 0.00002 1.91294 D1 -2.09577 0.00000 0.00000 -0.00002 -0.00002 -2.09579 D2 2.09577 0.00000 0.00000 0.00002 0.00002 2.09579 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-7.171567D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0829 -DE/DX = 0.0 ! ! B2 1.0841 -DE/DX = 0.0 ! ! B3 1.0825 -DE/DX = 0.0 ! ! B4 1.0825 -DE/DX = 0.0 ! ! A1 109.7044 -DE/DX = 0.0 ! ! A2 109.6022 -DE/DX = 0.0 ! ! A3 109.6022 -DE/DX = 0.0 ! ! D1 -120.0786 -DE/DX = 0.0 ! ! D2 120.0786 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082905( 1) 3 3 H 1 1.084077( 2) 2 109.704( 5) 4 4 H 1 1.082459( 3) 3 109.602( 6) 2 -120.079( 8) 0 5 5 H 1 1.082459( 4) 3 109.602( 7) 2 120.079( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082905 3 1 0 1.020598 0.000000 -0.365516 4 1 0 -0.514205 -0.882407 -0.358703 5 1 0 -0.514205 0.882407 -0.358703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082905 0.000000 3 H 1.084077 1.771876 0.000000 4 H 1.082459 1.766715 1.770398 0.000000 5 H 1.082459 1.766715 1.770398 1.764814 0.000000 Interatomic angles: H2-C1-H3=109.7044 H2-C1-H4=109.3524 H3-C1-H4=109.6022 H2-C1-H5=109.3524 H3-C1-H5=109.6022 H4-C1-H5=109.2119 Symmetry turned off by external request. Stoichiometry CH4 Framework group C1[X(CH4)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 160.7773487 160.2257721 160.0022301 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.14454 -0.94591 -0.54699 -0.54432 -0.54326 Alpha virt. eigenvalues -- 0.29601 0.34769 0.35414 0.35647 0.92132 Alpha virt. eigenvalues -- 0.92244 0.92556 1.33234 1.35576 1.36014 Alpha virt. eigenvalues -- 1.36166 1.95583 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.311815 0.370816 0.366180 0.372574 0.372574 2 H 0.370816 0.507810 -0.027413 -0.024883 -0.024883 3 H 0.366180 -0.027413 0.544362 -0.026505 -0.026505 4 H 0.372574 -0.024883 -0.026505 0.490146 -0.024094 5 H 0.372574 -0.024883 -0.026505 -0.024094 0.490146 Mulliken atomic charges: 1 1 C -0.793959 2 H 0.198554 3 H 0.169880 4 H 0.212763 5 H 0.212763 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1812 Y= 0.0000 Z= 0.0011 Tot= 0.1812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4563 YY= -8.3394 ZZ= -8.3976 XY= 0.0000 XZ= 0.0427 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0585 YY= 0.0584 ZZ= 0.0001 XY= 0.0000 XZ= 0.0427 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2396 YYY= 0.0000 ZZZ= 0.8343 XYY= -0.7041 XXY= 0.0000 XXZ= -0.3779 XZZ= -0.0826 YZZ= 0.0000 YYZ= -0.4515 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.9761 YYYY= -14.4551 ZZZZ= -14.4520 XXXY= 0.0000 XXXZ= -0.1982 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0573 ZZZY= 0.0000 XXYY= -4.8549 XXZZ= -5.1500 YYZZ= -5.0789 XXYZ= 0.0000 YYXZ= 0.3520 ZZXY= 0.0000 N-N= 1.352246854811D+01 E-N=-1.194365225634D+02 KE= 3.988744954559D+01 Test job not archived. 1|1|UNPC-UNK|POpt|RHF|3-21G|C1H4|PCUSER|26-Aug-2010|1||# RHF/3-21G Fie ld=x+60 Opt=Z-Matrix NoSymm||Z-Matrix optimization||0,1|C|H,1,B1|H,1,B 2,2,A1|H,1,B3,3,A2,2,D1,0|H,1,B4,3,A3,2,D2,0||B1=1.08290513|B2=1.08407 667|B3=1.08245857|B4=1.08245857|A1=109.7044399|A2=109.60221359|A3=109. 60221383|D1=-120.07856595|D2=120.07856645||Version=IA32W-G03RevD.01|HF =-39.9770908|RMSD=1.159e-009|RMSF=5.895e-006|Thermal=0.|Dipole=-0.0712 708,0.,0.0004259|PG=C01 [X(C1H4)]||@ |
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