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QCMP057. CNINDO/D: CNDO and INDO Molecular
Orbital Program with Diorthogonalization for
Closed-Shell Molecules
by Alice Chung-Phillips, Department of
Chemistry, Miami University, Oxford, Ohio
45056
This program is a modified and extended version of CNINDO (QCPE 141 by P. A. Dobosh) and CNINDO-DYNAM (QCPE 274 by A. Chung- Phillips). It yields the usual CNINDO output for a closed-shell molecule plus the Mulliken populations, net atomic charges and dipole moment of deorthogonalized CNDO or INDO wavefunction.[See, e.g., C. Giessner- Prettre and A. Pullman, Theor. Chim Acta, 11, 159 (1968).]Details of computational procedure and CNDO/2D results for numerous molecules are presented in an article entitled "Deorthogonalization of Atomic Orbitals in the CNDO Approach" (A. Chung- Phillips, J. Comp. Chem., December, 1988). The special featue of dynamic data storage built in this program (cf. QCPE 274) allows the user to set up the maximum size, NTOTAL, of the dynamic array storage block. The storage actually occupied by the dynamic arrays in the block, ITOTAL, is equal to M, M+1, or M+2: M = NATOMS*(16.5+4.5*NATOMS) + N*(15+8*N) where NATOMS and N are the respective numbers of atoms and atomic orbitals. NTOTAL and ITOTAL represent numbers of array elements as 4-byte words. For benzene (C6H6), NATOMS = 12, N = 30, and ITOTAL = 8496; roughly 34 Kb for array storage would be required. To change NTOTAL, only 3 lines in the MAIN routine need be changed; but MAIN must be recompiled. In the QCPE version, "NTOTAL = 25000" has been preset, requiring roughly 200 Kb memory to run. For this NTOTAL, the limiting molecule is like octane (C8H18 with NATOMS = 26 and N = 50). For "NTOTAL = 75000" (or roughly 400 Kb memory to run), the limiting molecule is like perylene (C20H12 with NATOMS = 32 and N = 92). The source program consists of 381 COMMENT lines and 1989 lines for executable statements. The .FOR and .OBJ files for the program, files for compiling and linking, and an executable file of 108,978 bytes (linked with EXEPACK and overlays) for running are provided on two standard diskettes. Numerous documentation files are included. To recompile any of the source code provided, one must use version 4.0 (or any later version) of the Microsoft FORTRAN 77 compiler. Earlier versions of this compiler will not work. FORTRAN (IBM) or Microsoft FORTRAN 77 (Version 4.0 or later) Lines of Code: 2370 |