C PROGRAM MO/8E04 (Beta-04a version 0-1) C C CALCULATION OF ELECTRONIC STATES AND VIBRATIONAL STATES OF C POLYCYCLIC AROMATIC HYDROCARBONS AND THEIR IONS. c c ***** Program History since 17MAY1977 ********************************** c c FC4(17MAY77) FC0(13JUNE77/23AUG77) FC0L(1SEP77) c FC0LA(15MAR1978) VIBROA(14JUN78/1NOV1978) VIBROB(10NOV1991) c VIBROI(13NOV1991) VIBROG(7SEP2001) MO/8E0(10OCT2002) MO/8Es(31Dec2002) c MO/8Ex(26March2003) MO/8Exx(28March2003/21APR2004) MO/8E04(1MAY2004) c c Initially coded in FORTRAN IV by Koichi OHNO (17MAY1977-13NOV1991) c Later modified in FORTRAN 77 and in FORTRAN 90/95 c Excited-state-mode-calcs were improved by Risako Takahashi (2000-2002) c Out-of-plane modes were supplemented by Megumi Yamada (2002) c Extended to odd electron systems and ions by Yumiko Isogai (2002) c Extended functions augmented by RS, MY, YI, & KO (2003-2004) c c Programs were produced and modified at the following places. c c OCT1975-SEP1977 UNIVERSITY OF SHEFFIELD (UK) c OCT1977-SEP1994 UNIVERISTY OF TOKYO (JAPAN) c OCT1994-MAY2004 TOHOKU UNIVERSITY (JAPAN) c c ************* AUTHORSHIP & COPYRIGHT *********************************** c c This program is released for academic use only. c Any commercial use is prohibited without permission by the authors, c Koichi Ohno, Risako Takahashi, Megumi Yamada, and Yumiko Isogai. c c ohnok@m.tohoku.ac.jp (c) 2002-2004 c c Department of Chemistry, Graduate School of Science, c Tohoku University, Sendai 980-8578, JAPAN c c Correspondence to Koichi OHNO : Professor Emeritus of Tohoku University c c ************* CAUTION & MEMO ******************************************* c c This is a temporary(Beta) version of MO/8E. c Extension to odd pi electrons is made. (2002/12/11) c Extension to ions is treated. (2002/12/12-13) c Excited-state vibrations are treated (2003/03/26-28) c Ring-Fill Treatment is made in ELEC & RINGF (2002/12/14) c Separated-Ring-System Rejection is treated. (2002/12/14) c Separated-Ring-System Rejection is generalized. (2002/12/17) c Extension of CI dimension is made. (2003/03/28) c Symmetry species for NCC and MO are shown. (2004/04/21) c c The number of rings is limited to be .LE. 50. c The number of CH bond is limited to be .LE. 48. c c ********** BRIEF GUIDE TO MO/8E PROGERAM ******************************* c c MO/8E is a FORTRAN program for vibrational states and electronic c states of Polycyclic Aromatic Hydrocarbons (PAH) [1]. The MO/8E model c was designed as a predictive means for all PAH composed of hexagonal c rings without any modification and extra knowledge except for c topological connections of hexagonal rings in the PAH to be calculated. c The MO/8 model devised by Koichi OHNO [2,3] for planar vibrations c of PAH and the CYVIN model for out-of-plane vibrations [4] were c combined to produce an extended version of the MO/8 model (MO/8E) c that can be used for both planar and out-of-plane vibrations. c Since the original MO/8 program only deals with even numbers of c pi electrons, this limitation was removed so that the new version c may be applied to ionic states of even alternant PAH as well as c neutral states of odd alternant PAH. Excited-state normal mode c calculations developed by OHNO and TAKAHASHI [5,6] were also c included in the MO/8E program. Molecular vibrations of PAH can be c predicted both for planar and out-of-plane modes in the ground c electronic states in the accuracy of 20 cm-1, and excited state c vibrations can also be predicted in the accuracy of 30 cm-1. c Excited-state properties are calculated by a semi-empirical c PARISER-PARR-POPLE (PPP) method [7,8] with the NISHIMOTO-MATAGA c (NM) approximation for the electron repulsion integrals [9]. c c *************** CITATION FOR USER PUBLICATIONS ************************* c c All users of this program should cite references.*[1]-*[3] listed below. c Ref.*[1] for this extended program version of MO/8E c Ref.*[2] for the original force field model of MO/8 c Ref.*[3] for the MO/8 model with the standard parameter set c The following references should also be cited as appropriate. c Ref.[4] for out-of-plane force field parameters c Refs.[5,6] for excited-state vibrations c Refs.[7,8,9] for the PPP method and NM approximation c Ref.[10] for the Ring-Motion-Analysis of planar modes c Ref.[11] for vibronic band intensity calculations c Refs.[11,12,13] for Franck-Condon factor calculations c c ******************* REFERENCES *************************************** c c *[1] K. Ohno, R. Takahashi, M. Yamada, Y. Isogai, c Int.Elec.J.Mol.Des. 1(2002)636-658. (http://www.biochempress.com) c *[2] K. Ohno, J.Mol.Spectrosc. 72(1978)238-251. c *[3] K. Ohno, J.Chem.Phys. 95(1991)5524-5538. c [4] B. N. Cyvin, G. Neerland, J. Brunvoll, S. Cyvin, c Z.Naturforsch. 35a(1980)731-738. c [5] K. Ohno, Chem.Phys.Lett. 64(1979)560-566. c [6] K. Ohno, R. Takahashi, Chem.Phys.Lett. 356(2002)409-422. c [7] R. Pariser, R.G. Parr, J.Chem.Phys. 21(1953)466-471. c [8] J.A. Pople, Trans.Farad.Soc. 49(1953)1375-1385. c [9] K. Nishimoto, N. Mataga, Z.Physik.Chem.(Frankfurt) c 12(1957)335-338. c [10] K. Ohno, J.Mol.Spectrosc. 77(1979)328-348. c [11] K. Ohno, Chem.Phys.Lett. 70(1980) 526-531. c [12] K. Ohno, Chem.Phys.Lett. 53(1978)571-577. c [13] K. Ohno, Chem.Phys. 37(1979)63-74. c c ****************** USAGE INSTRUCTION *********************************** C C DATA INPUT INSTRUCTION C C ROHMBIC RING-GRIDS ARE USED FOR RINGS-INPUT C C 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 C 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 C 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 C 101102103 ...............................................120 C 121122123................................... up to 400 C C ------------------------------------------------------------------ C DATA INPUT FOR NCC-CALC OF NAPHTHALENE, ANTHRACENE, AND PYRENE C ------------------------------------------------------------------ C ENTRY FORMAT 1234567890123.... C ------------------------------------------------------------------ C w(Options: MOL HMO PPP NCC etc.) (A80) MOL=3 HMO NCC C TITLE (80A1) NAPHTHALENE C MRING(I) (I3) 1 C (I3) 2 C (DUMMY) C TITLE (80A1) ANTHRACENE C MRING(I) (I3) 1 C (I3) 2 C (I3) 3 C (DUMMY) C TITLE (80A1) PYRENE C MRING(I) (I3) 2 C (I3) 21 C (I3) 22 C (I3) 41 C (DUMMY) C ------------------------------------------------------------------ C DUMMY(Blanck) line is necessary for separation between molecules. C C EXPLANATION ABOUT OPTIONS IN THE FIRST ROW OF INPUT-DATA C MOL : NUMBER OF MOLECULES. For one molecule : MOL=1 C For three molecules : MOL=3 C If 'MOL' is omitted, MOL is set to be MOL=1. C HMO : HMO calculation. C PPP : SCF-MO/CI calculation by PPP method. C NCC : Normal Coordinate calculation. C ION : Application to ions. For monopositive ion : ION=+1 C For dipositive ion : ION=+2 C For mononegative ion : ION=-1 C EXV : Application to excited-state vibrations C By delta Pi method : EXV/P C By delta E method : EXV/E C Number of excited-states n can be set as EXV/P=n or EXV/E=n C OPTIONS should start from the first column. C OPTIONS are common for all molecules in the same job. c