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[交流] 【其他】哪里可以查找某种元素原子的波函数？已有3人参与

对于单一的原子有波函数可查吗？

比如，1s 2s 2p 3s等等。。。

谢谢！

[ Last edited by yjcmwgk on 2010-7-19 at 11:41 ]

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Entering Link 1 = d:\programfiles\Gaussian03\l1.exe PID=    1548.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
               All Rights Reserved.

This is the Gaussian(R) 03 program.  It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


Cite this work as:
Gaussian 03, Revision B.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03:  x86-Win32-G03RevB.03 4-May-2003
               16-Jul-2010
*********************************************
---------------------------------
# UHF/6-31G IOp(6/7=3) Output=WFN
---------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1/1,2,3;
4/7=2/1;
5/5=2,32=1,38=5/2;
6/7=3,8=2,9=2,10=2,28=1/1;
99/5=1,6=100,9=1/99;
-----------
sodium atom
-----------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 2
Na                   0.       0.       0.

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       11          0       0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Na(2)
Framework group  OH[O(Na)]
Deg. of freedom    0
Full point group                OH    NOp  48
Largest Abelian subgroup       D2H    NOp 8
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       11          0       0.000000 0.000000 0.000000
---------------------------------------------------------------------
Standard basis: 6-31G (6D, 7F)
There are    4 symmetry adapted basis functions of AG  symmetry.
There are    0 symmetry adapted basis functions of B1G symmetry.
There are    0 symmetry adapted basis functions of B2G symmetry.
There are    0 symmetry adapted basis functions of B3G symmetry.
There are    0 symmetry adapted basis functions of AU  symmetry.
There are    3 symmetry adapted basis functions of B1U symmetry.
There are    3 symmetry adapted basis functions of B2U symmetry.
There are    3 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
13 basis functions, 46 primitive gaussians, 13 cartesian basis functions
   6 alpha electrons       5 beta electrons
   nuclear repulsion energy       0.0000000000 Hartrees.
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 13 RedAO= T  NBF=    4    0    0    0    0    3    3    3
NBsUse= 13 1.00D-06 NBFU=    4    0    0    0    0    3    3    3
Harris functional with IExCor=  205 diagonalized for initial guess.
ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
   Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
Beta  Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U)
   Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
The electronic state of the initial guess is 2-A1G.
of initial guess= 0.7500
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on          energy=1.00D-02.
No special actions if energy rises.
Keep R1 and R2 integrals in memory in canonical form, NReq=    428511.
SCF Done:  E(UHF) =  -161.841425023    A.U. after 5 cycles
         Convg  = 0.2738D-04          -V/T =  2.0009
         S**2 = 0.7500
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7500, after    0.7500

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Alpha Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
   Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
Beta  Orbitals:
   Occupied  (A1G) (A1G) (T1U) (T1U) (T1U)
   Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
The electronic state is 2-A1G.
Alpha  occ. eigenvalues --  -40.49421  -2.80817  -1.52637  -1.52637  -1.52637
Alpha  occ. eigenvalues -- -0.18231
Alpha virt. eigenvalues -- 0.02847 0.02847 0.02847 0.13354 0.19656
Alpha virt. eigenvalues -- 0.19656 0.19656
  Beta  occ. eigenvalues --  -40.49189  -2.80163  -1.52413  -1.52413  -1.52413
  Beta virt. eigenvalues -- 0.02028 0.05392 0.05392 0.05392 0.17053
  Beta virt. eigenvalues -- 0.22902 0.22902 0.22902
   Alpha Molecular Orbital Coefficients
                        1       2       3       4       5
                     (A1G)--O  (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O
   EIGENVALUES -- -40.49421  -2.80817  -1.52637  -1.52637  -1.52637
1 1 Na 1S       0.99792  -0.24582 0.00000 0.00000 0.00000
2       2S       0.00880 1.02799 0.00000 0.00000 0.00000
3       2PX       0.00000 0.00000 0.00000 0.99773 0.00000
4       2PY       0.00000 0.00000 0.00000 0.00000 0.99773
5       2PZ       0.00000 0.00000 0.99773 0.00000 0.00000
6       3S       -0.00152  -0.00626 0.00000 0.00000 0.00000
7       3PX       0.00000 0.00000 0.00000 0.01239 0.00000
8       3PY       0.00000 0.00000 0.00000 0.00000 0.01239
9       3PZ       0.00000 0.00000 0.01239 0.00000 0.00000
  10       4S       0.00066 0.00403 0.00000 0.00000 0.00000
  11       4PX       0.00000 0.00000 0.00000  -0.00181 0.00000
  12       4PY       0.00000 0.00000 0.00000 0.00000  -0.00181
  13       4PZ       0.00000 0.00000  -0.00181 0.00000 0.00000
                        6       7       8       9       10
                     (A1G)--O  (T1U)--V  (T1U)--V  (T1U)--V  (A1G)--V
   EIGENVALUES -- -0.18231 0.02847 0.02847 0.02847 0.13354
1 1 Na 1S       0.03436 0.00000 0.00000 0.00000 0.02626
2       2S       -0.19118 0.00000 0.00000 0.00000 0.05342
3       2PX       0.00000 0.00000 0.00000  -0.07463 0.00000
4       2PY       0.00000  -0.07463 0.00000 0.00000 0.00000
5       2PZ       0.00000 0.00000  -0.07463 0.00000 0.00000
6       3S       0.49174 0.00000 0.00000 0.00000 2.01765
7       3PX       0.00000 0.00000 0.00000 0.06926 0.00000
8       3PY       0.00000 0.06926 0.00000 0.00000 0.00000
9       3PZ       0.00000 0.00000 0.06926 0.00000 0.00000
  10       4S       0.55873 0.00000 0.00000 0.00000  -2.01055
  11       4PX       0.00000 0.00000 0.00000 0.95435 0.00000
  12       4PY       0.00000 0.95435 0.00000 0.00000 0.00000
  13       4PZ       0.00000 0.00000 0.95435 0.00000 0.00000
                        11       12       13
                     (T1U)--V  (T1U)--V  (T1U)--V
   EIGENVALUES --    0.19656 0.19656 0.19656
1 1 Na 1S       0.00000 0.00000 0.00000
2       2S       0.00000 0.00000 0.00000
3       2PX       0.00000  -0.21068 0.00000
4       2PY       0.00000 0.00000  -0.21068
5       2PZ       -0.21068 0.00000 0.00000
6       3S       0.00000 0.00000 0.00000
7       3PX       0.00000 1.37816 0.00000
8       3PY       0.00000 0.00000 1.37816
9       3PZ       1.37816 0.00000 0.00000
  10       4S       0.00000 0.00000 0.00000
  11       4PX       0.00000  -0.96595 0.00000
  12       4PY       0.00000 0.00000  -0.96595
  13       4PZ       -0.96595 0.00000 0.00000
   Beta Molecular Orbital Coefficients.
                        1       2       3       4       5
                     (A1G)--O  (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O
   EIGENVALUES -- -40.49189  -2.80163  -1.52413  -1.52413  -1.52413
1 1 Na 1S       0.99791  -0.24582 0.00000 0.00000 0.00000
2       2S       0.00883 1.02792 0.00000 0.00000 0.00000
3       2PX       0.00000 0.00000 0.00000 0.99858 0.00000
4       2PY       0.00000 0.00000 0.99858 0.00000 0.00000
5       2PZ       0.00000 0.00000 0.00000 0.00000 0.99858
6       3S       -0.00153  -0.00554 0.00000 0.00000 0.00000
7       3PX       0.00000 0.00000 0.00000 0.00781 0.00000
8       3PY       0.00000 0.00000 0.00781 0.00000 0.00000
9       3PZ       0.00000 0.00000 0.00000 0.00000 0.00781
  10       4S       0.00067 0.00377 0.00000 0.00000 0.00000
  11       4PX       0.00000 0.00000 0.00000  -0.00112 0.00000
  12       4PY       0.00000 0.00000  -0.00112 0.00000 0.00000
  13       4PZ       0.00000 0.00000 0.00000 0.00000  -0.00112
                        6       7       8       9       10
                     (A1G)--V  (T1U)--V  (T1U)--V  (T1U)--V  (A1G)--V
   EIGENVALUES --    0.02028 0.05392 0.05392 0.05392 0.17053
1 1 Na 1S       0.02511 0.00000 0.00000 0.00000 0.03537
2       2S       -0.19878 0.00000 0.00000 0.00000  -0.00611
3       2PX       0.00000 0.00000 0.00000  -0.04450 0.00000
4       2PY       0.00000  -0.04450 0.00000 0.00000 0.00000
5       2PZ       0.00000 0.00000  -0.04450 0.00000 0.00000
6       3S       -0.12922 0.00000 0.00000 0.00000 2.07269
7       3PX       0.00000 0.00000 0.00000  -0.11071 0.00000
8       3PY       0.00000  -0.11071 0.00000 0.00000 0.00000
9       3PZ       0.00000 0.00000  -0.11071 0.00000 0.00000
  10       4S       1.13026 0.00000 0.00000 0.00000  -1.75414
  11       4PX       0.00000 0.00000 0.00000 1.07197 0.00000
  12       4PY       0.00000 1.07197 0.00000 0.00000 0.00000
  13       4PZ       0.00000 0.00000 1.07197 0.00000 0.00000
                        11       12       13
                     (T1U)--V  (T1U)--V  (T1U)--V
   EIGENVALUES --    0.22902 0.22902 0.22902
1 1 Na 1S       0.00000 0.00000 0.00000
2       2S       0.00000 0.00000 0.00000
3       2PX       0.00000 0.00000  -0.21511
4       2PY       0.00000  -0.21511 0.00000
5       2PZ       -0.21511 0.00000 0.00000
6       3S       0.00000 0.00000 0.00000
7       3PX       0.00000 0.00000 1.37548
8       3PY       0.00000 1.37548 0.00000
9       3PZ       1.37548 0.00000 0.00000
  10       4S       0.00000 0.00000 0.00000
  11       4PX       0.00000 0.00000  -0.83351
  12       4PY       0.00000  -0.83351 0.00000
  13       4PZ       -0.83351 0.00000 0.00000
      Condensed to atoms (all electrons):
            1
   1  Na  11.000000
Mulliken atomic charges:
            1
   1  Na 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  Na 0.000000
Sum of Mulliken charges= 0.00000
      Atomic-Atomic Spin Densities.
            1
   1  Na 1.000000
Mulliken atomic spin densities:
            1
   1  Na 1.000000
Sum of Mulliken spin densities= 1.00000
Electronic spatial extent (au):  = 27.0800
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z=    0.0000  Tot=    0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.1412 YY= -12.1412 ZZ= -12.1412
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=    0.0000 YY=    0.0000 ZZ=    0.0000
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=    0.0000  YYY=    0.0000  ZZZ=    0.0000  XYY=    0.0000
  XXY=    0.0000  XXZ=    0.0000  XZZ=    0.0000  YZZ=    0.0000
  YYZ=    0.0000  XYZ=    0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -56.1090 YYYY= -56.1090 ZZZZ= -56.1090 XXXY=    0.0000
XXXZ=    0.0000 YYYX=    0.0000 YYYZ=    0.0000 ZZZX=    0.0000
ZZZY=    0.0000 XXYY= -18.7030 XXZZ= -18.7030 YYZZ= -18.7030
XXYZ=    0.0000 YYXZ=    0.0000 ZZXY=    0.0000
N-N= 0.000000000000D+00 E-N=-3.894413157932D+02  KE= 1.616881891807D+02
Symmetry AG KE= 1.264817851021D+02
Symmetry B1G  KE= 0.000000000000D+00
Symmetry B2G  KE= 0.000000000000D+00
Symmetry B3G  KE= 0.000000000000D+00
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U  KE= 1.173546802617D+01
Symmetry B2U  KE= 1.173546802617D+01
Symmetry B3U  KE= 1.173546802617D+01
Orbital energies and kinetic energies (alpha):
                        1       2
   1  (A1G)--O -40.49421  56.26392
   2  (A1G)--O    -2.80817 6.84563
   3  (T1U)--O    -1.52637 5.86294
   4  (T1U)--O    -1.52637 5.86294
   5  (T1U)--O    -1.52637 5.86294
   6  (A1G)--O    -0.18231 0.26406
   7  (T1U)--V    0.02847 0.10015
   8  (T1U)--V    0.02847 0.10015
   9  (T1U)--V    0.02847 0.10015
   10  (A1G)--V    0.13354 0.24355
   11  (T1U)--V    0.19656 0.51085
   12  (T1U)--V    0.19656 0.51085
   13  (T1U)--V    0.19656 0.51085
Orbital energies and kinetic energies (beta):
                        1       2
   1  (A1G)--O -40.49189  56.26302
   2  (A1G)--O    -2.80163 6.84516
   3  (T1U)--O    -1.52413 5.87252
   4  (T1U)--O    -1.52413 5.87252
   5  (T1U)--O    -1.52413 5.87252
   6  (A1G)--V    0.02028 0.16404
   7  (T1U)--V    0.05392 0.07276
   8  (T1U)--V    0.05392 0.07276
   9  (T1U)--V    0.05392 0.07276
   10  (A1G)--V    0.17053 0.34494
   11  (T1U)--V    0.22902 0.52866
   12  (T1U)--V    0.22902 0.52866
   13  (T1U)--V    0.22902 0.52866
Total kinetic energy from orbitals= 1.616881891807D+02
                        Isotropic Fermi Contact Couplings
      Atom                a.u.    MegaHertz    Gauss    10(-4) cm-1
   1  Na(23)          0.46297    547.70803    195.43583    182.69573
--------------------------------------------------------
   Center       ----  Spin Dipole Couplings  ----
                  3XX-RR       3YY-RR       3ZZ-RR
--------------------------------------------------------
   1 Atom       0.000000    0.000000    0.000000
--------------------------------------------------------
                     XY          XZ          YZ
--------------------------------------------------------
   1 Atom       0.000000    0.000000    0.000000
--------------------------------------------------------

---------------------------------------------------------------------------------
            Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------

   Atom          a.u. MegaHertz Gauss  10(-4) cm-1       Axes

            Baa    0.0000    0.000    0.000    0.000  1.0000  0.0000  0.0000
   1 Na(23) Bbb    0.0000    0.000    0.000    0.000  0.0000  1.0000  0.0000
            Bcc    0.0000    0.000    0.000    0.000  0.0000  0.0000  1.0000

---------------------------------------------------------------------------------

Test job not archived.
1|1|UNPC-UNK|SP|UHF|6-31G|Na1(2)|PCUSER|16-Jul-2010|0||# UHF/6-31G IOP
(6/7=3) OUTPUT=WFN||sodium atom||0,2|Na,0,0.,0.,0.||Version=x86-Win32-
G03RevB.03|State=2-A1G|HF=-161.841425|S2=0.75005|S2-1=0.|S2A=0.75|RMSD
=2.738e-005|Dipole=0.,0.,0.|PG=OH [O(Na1)]||@

Writing a WFN file to c:\aaa.wfn.

OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL.
Job cpu time:  0 days  0 hours  0 minutes  2.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    7 Scr=    1
Normal termination of Gaussian 03 at Fri Jul 16 08:56:20 2010.

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9楼2010-07-16 08:57:55

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zhou2009

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小木虫(金币+0.5):给个红包，谢谢回帖交流
aylayl08(金币+2):谢谢解释 2010-07-14 09:33:23
styrenes(金币+5):这个软件不错，要是图形界面就好啦，呵呵 2010-07-14 10:51:04

对于单一的原子有波函数，比如，1s 2s 2p 3s等等，因为都是用各种基组表示的，将很多很多。

但可以很方便地自己算出来。对要算的单一的原子，在G03中给出指定的基组后，加关键词IOP(6/7=3)，加关键词output=wfn，输出波函数文件wfn。
wfn在Multiwfn程序打开，单一的原子的各个MO，即是对应的原子的各个波函数了。还可以由Multiwfn得到各个波函数的cube文件，作出各个波函数的图形来。

[ Last edited by zhou2009 on 2010-7-13 at 14:36 ]

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2楼2010-07-13 14:29:54

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styrenes

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Originally posted by zhou2009 at 2010-07-13 14:29:54:
对于单一的原子有波函数，比如，1s 2s 2p 3s等等，因为都是用各种基组表示的，将很多很多。

但可以很方便地自己算出来。对要算的单一的原子，在G03中给出指定的基组后，加关键词IOP(6/7=3)，加关键词output=wf ...

谢谢，我到时候试一试。

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3楼2010-07-13 14:56:46

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zhou2009

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小木虫(金币+0.5):给个红包，谢谢回帖交流

Multiwfn程序本身带有一个图形界面。
我每次都在这里初看图形，然后在Sigmaplot中再作出更精细的图来。

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4楼2010-07-14 19:13:53

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