| プログラム番号 | P065 |
|---|---|
| プロクラム名 | CACAO，Computer Aided Composition of Atomic Orbitals，(A Package of Programs for Molecular Orbital Analysis)，[PC Version 3.0, July 1992] |
| 著者 | CARLO MEALLI and DAVIDE MARIA PROSERPIO |
| 所属と連絡先 | Symmetry routines written by KLAUS LINN (1991)，Revisions made by Angelo Sironi and Jose A. Lopez (1992)，Istituto per lo Studio della Stereochimica ed Energetica dei Composti di Coordinazione (ISSECC-C.N.R.)，VIA J.NARDI 39-50132 FLORENCE (Italy)，TEL. 39-55-243990FAX: 2478366，BITNET＝ISSECC at IFIIDG. FI. CNR. IT，Present address of D.M.P.，Istituto di Strutturistica Chimica‐Universita' di Milano，Via Venezian 21 20133 Milano, ITALY，tel. 39-2-70635120，fax 39-2-70635288，BITNET＝STINCH at IMISIAM. MI. CNR. IT |
| 概 要 | 1)，EHC (Extended Huckel Calculation) A major revision of the original program SIMCON，(Cornell University)：R. Hoffmann, J. Chem. Phys., 1963, 39, 1397，R. Hoffmann, W.N. Lipscomb, J. Chem. Phys., 1962, 36, 2179, 3489，with weighted Wolfsberg‐Helmholtz formula ref:，J.H. Ammeter, H.‐B. Burgi, J.C. Thibeault and R. Hoffmann, J. Am. Chem. Soc., 1978, 100, 3686，First, a calculation of Cartesian coordinates from internal coordinates is performed (optionally crystal coordinates can be used by specifying also the CELL parameters). Then the actual MO calculation starts.，The program can output the information most typical of MO calculations (energy levels, wavefunction coefficients, Mulliken population analysis, etc.). The output can be limited by using specific Keywords (EL WF, etc.).，In addition, the program determines automatically the molecular symmetry (pointgroup) and each MO level is assigned the proper symmetry class.，In a single run it is possible to repeat the MO calculation at different molecular geometries (steps) by specifying in the INPUT file one or more geometrical parameters to be varied (free variables). In this manner, the program builds up the necessary information to make a WALSH diagram, later drawn by CACAO.，Otherwise, it is possible to indicate in the INPUT file two fragments, in which the molecule is ideally separated, so that the program can perform a Fragment Orbital Analysis (FMO). The information can be later used by CACAO to construct an interaction diagram between the fragment molecular orbitals (FMO basis set).，This type of analysis is very powerful to focus on the formation of specific chemical bond (s) within the molecule. 2)，CACAO (Computer Aided Composition of Atomic Orbitals) The program is interactive and, based on the information contained in the files TEMP64(cartesian coordinates) and TEMPWF (all the information on MO coefficients, energy levels, overlap integrals, etc., in a binary format), it can produce:，a).Walsh diagrams or interaction diagrams.b).three-dimensional drawings of each MO and of its FMO components (if any).c).real-time analysis of the quantities derived from the Mulliken popolation analysis (compostion of MOs and FMOs, energies of the levels, overlap populations etc.) The program allows to visualize and move, at will, between the graphical and numerical information of type a, b and c. |
| 参考文献 | J. Chem. Educ., 1990, 67, 399-402. |
| 使用言語 | Not disclosed. Only the executable modules are supplied for the time being. |
| プログラムの大きさ | Unknown |
| ハードウェア | IBM-PC |
| Abstract，マニュアル，サンプルに関して | Included in the file. |
| 製作責任者 | CARLO MEALLI and DAVIDE MARIA PROSERPIO，Symmetry routines written by KLAUS LINN (1991)，Revisions made by Angelo Sironi and Jose A. Lopez (1992)，Istituto per lo Studio della Stereochimica ed Energetica dei Composti di Coordinazione (ISSECC-C.N.R.)，VIA J.NARDI 39-50132 FLORENCE (Italy)，TEL. 39-55-243990FAX: 2478366，BITNET＝ISSECC at IFIIDG. FI. CNR. IT，Present address of D.M.P.，Istituto di Strutturistica Chimica‐Universita' di Milano，Via Venezian 21 20133 Milano, ITALY，tel. 39-2-70635120，fax 39-2-70635288，BITNET＝STINCH at IMISIAM. MI. CNR. IT |
| 媒 体 | Floppy disc(3.5インチ，2HD, DOS) |
| 頒布価格 | 無 料 |
| 付 記 |