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 WEB-MO/8   [HELP] [READ ME]  NAME


[INPUT-DATA]


 RINGS-INPUT INSTRUCTION(Hexagonal NetWork for Ring-Number Input )

 1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20
  21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
   41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
     61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
      81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100
       101102103104105....................................118119120
        121122123124.............................................140
         ............................................................
           381.....................................................400















*************  Usage and instruction of the Web-MO/8 program  **************

     ------------------------------------------------------------------
     DATA INPUT FOR NCC-CALC OF PYRENE
     ------------------------------------------------------------------
     ENTRY                       	 FORMAT         1234567890123....
     ------------------------------------------------------------------
     w(Options: HMO PPP NCC etc.)	 (A80)          NCC
     TITLE                       	 (80A1)         PYRENE
     MRING(I)                    	 (I3)           2
                                 	 (I3)           21
                                 	 (I3)           22
                                 	 (I3)           41
     ------------------------------------------------------------------

     EXPLANATION ABOUT OPTIONS IN THE FIRST ROW OF INPUT-DATA
       HMO : HMO calculation.
       PPP : SCF-MO/CI calculation by PPP method.
       NCC : Normal Coordinate calculation.
       ION : Application to ions.	For monopositive ion  :  ION=+1
                                	For dipositive ion    :  ION=+2
                                	For mononegative ion  :  ION=-1
       EXV : Application to excited-state vibrations
     OPTIONS should start from the first column.
     Caution!  Number of Rings is limited for the WebMO8 version.
               Out-put data for WebMO8 is considerably shortened.
               No such limitations for the standard version of MO/8E

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

     MO/8E is a FORTRAN program for vibrational states and electronic
     states of Polycyclic Aromatic Hydrocarbons (PAH) [1].
     The MO/8E model was designed as a predictive means for all PAH
     composed of hexagonal rings without any modification and extra
     knowledge except for topological connections of hexagonal rings.
     The MO/8 model devised by Koichi OHNO [2,3] for planar vibrations
     of PAH and CYVIN's model for out-of-plane vibrations were
     combined to produce an extended version of the MO/8 model (MO/8E)
     that can be used for both planar and out-of-plane vibrations.
     All users of this program should cite references.[1]-[3] listed below.
     [1] Koichi Ohno, Risako Takahashi, Megumi Yamada, and Yumiko Isogai,
         Int.Elec.J.Mol.Des. 1(2002)636-658. [http://www.biochempress.com/]
     [2] Koichi Ohno, J.Mol.Spectrosc. 72(1978)238-251.
     [3] Koichi Ohno, J.Chem.Phys. 95(1991)5524-5538.

     For futher details, READ-ME

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


     Download a LINUX execution module of MO/8E (317 kB zip-file)


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