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crystal0714

金虫 (小有名气)

应助: 2 (幼儿园)
金币: 1163.3
红花: 1
帖子: 96
在线: 49.1小时
虫号: 980861
注册: 2010-03-24
性别: MM
专业: 理论和计算化学

[交流] 【求助】用Gaussian03中的Field关键词加电场计算的结果如何分析？

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):  = 35.4837
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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