| プログラム番号 | P074 |
|---|---|
| プロクラム名 | FULLER |
| 著者 | Mitsuho Yoshida and Eiji Osawa |
| 所属と連絡先 | Department of Knowledge‐Based Information Engineering，Toyohashi University of Technology，Tempaku‐cho, Toyohashi 441 Japan，Tel，0532-47-0111 Ext.857 (Yoshida）・853（Osawa），Fax，0532-48-5588 |
| 概 要 | FULLER generates Cartesian coordinates of any fullerene containing 5- and 6-membered rings only. From the projection of the fullerenes, FULLER automatically determines the topological Cartesian coordinates, gives connectivity matrix and calculates Huckel MO. The coordinates are output in a format suitable for subsequent MM3 calculation. |
| 参考文献 | M. Yoshida, and E. Osawa, Fullerene Science and Technology, 1993, 1[1], 55-74. |
| 使用言語 | FORTRAN 77 Fortran 77 compiler (for unix machine)，MS‐Fortran ver 5.1 (for MS‐DOS machine) |
| プログラムの大きさ | |
| ハードウェア | YHP DN10000, HP9000/750, Titan Vistra, Hitachi 2050G, Sun4 and MS‐DOS machine (with co‐processer) |
| プログラム性能上の制限 | Up to 200 atoms can be handled.，This limit can be removed by slightly modifying the source file and re‐compiling. |
| 製作責任者 | Mitsuho Yoshida and Eiji Osawa，Department of Knowledge‐Based Information Engineering，Toyohashi University of Technology，Tempaku‐cho, Toyohashi 441 Japan，Tel，0532-47-0111 Ext.857 (Yoshida）・853（Osawa），Fax，0532-48-5588 |
| 媒 体 | Floppy disk (initialized with MS‐DOS, 5" or 3.5", 2HD). |
| 頒布価格 | 無 料 |
| 付 記 | Source program and executable file (for MS‐DOS). Source program (for unix). Four utility programs to generate projections.，Test data (Input and Output). Projection data for all of the fullerene isomers satisfying the IPR up to 100 atoms. Japanese manual (A4 size, 14 pages, written by Ichitaro ver 4). English manual in preparation |