************* Usage and instruction of the Web-MO/8 program **************
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DATA INPUT FOR NCC-CALC OF PYRENE
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ENTRY FORMAT 1234567890123....
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w(Options: HMO PPP NCC etc.) (A80) NCC
TITLE (80A1) PYRENE
MRING(I) (I3) 2
(I3) 21
(I3) 22
(I3) 41
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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
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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
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Download a LINUX execution module of MO/8E (317 kB zip-file)
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