HONDO 8 program

M. Dupuis,]. D. Watts, H. O. Villar, and G. J. B. Hurst, HONDO, Program No. 544, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana. 

S- P. Kama and M. Dupuis,/. Comput. Chem., 12,487 (1991). Frequency Dependent Nonlinear Optical Properties of Molecules Formulatiou and Implementation in the HONDO Program. 

Kama, S.P. and Dupuis, M. (1991) Frequency dependent nonlinear optical properties of molecules formulation and implementation in the HONDO program. J. Comput. Chem., 12, 487-504. 

Molden (we tested Version 3.6) is a molecular display program. It can display molecular geometries read from a number of molecular file formats. Various views of the wave function can be displayed from the output of the Gaussian and GAMESS programs. Some functionality is available from MOP AC and AMP AC files. Conversion programs are available to import wave functions from ADF, MOLPRO, ACES II, MOLCAS, DALTON, Jaguar, and HONDO. 

Source code for the early packages such as POLYATOM, HONDO and GAUS-SIAN70 are still available from the Quantum Chemistry Program Exchange, for... 

Programming languages for the LCAP systems comprises traditional FORTRAN and FORTRAN-like directives which are interpreted by a precompiler developed in our laboratory. The directives provide syntactical constructs for interprocessor communication and synchronization. A detailed description of the implementation of our quantum chemistry package HONDO has been given elsewhere. (Dupuis, M. Watts, J. D. Theor. Chim. Acta, in press.) Our experience indicates that the calculations done in the study described above were executed in parallel at a very high level of efficiency. 

As our computations use the HONDO/8 program (22) which is based on the CPHF (Coupled Perturbed Hartree Fock) method (23) we begin by briefly recalling this method. 

Ab initio calculations. ATOMSCF, BROWNIAN, KGNGRAF, KNGMD, ALCHEMY-II, HONDO-8, MELD, and other programs described in MOTECC book series (E. Clementi, Ed., 1989—1991, ESCOM, Leiden). IBM machines under VM, MVS, and AIX operating systems. 

Molecular orbital (MO) calculations have been performed on various intermediates of Scheme 1 in Section 14.03.6. Ab initio calculations were carried out at the Hartree-Fock (HF) level with the 6-31G basis set using the HONDO-2001 program package <2002J(P1)2704>. 

The initio calculations described below were performed with the HONDO (Versions 3 and 5) (24) and MOLE programs (25). 

A card input is rather complicated (especially for beginners), which makes large sequences of calculations (e.g. geometry optimization) somewhat troublesome. Compared to modern programs, such as PHANTOM or HONDO, POLYATOM Is relatively slow. It may be concluded that rather than to routine SCF calculations POLYATOM is more suited to special applications and experimentation with new computational techniques. 

CJACS hits for other ab initio programs in Figure 13 include HONDO, GAMESS, and CADPAC. All these were developed in the era of nongraphical input/output. DMol is a program for density functional computations. ... 

Dynamics calculations of reaction rates by semiempirical molecular orbital theory. POLYRATE for chemical reaction rates of polyatomics. POLYMOL for wavefunctions of polymers. HONDO for ab initio calculations. RIAS for configuration interaction wavefunctions of atoms. FCI for full configuration interaction wavefunctions. MOLSIMIL-88 for molecular similarity based on CNDO-like approximation. JETNET for artificial neural network calculations. More than 1350 other programs most written in FORTRAN for physics and physical chemistry. 

Another attempt to formalize the distribution of software for atomic and molecular physics is the journal Computer Physics Communications K. V. Roberts, Comput. Phys. Commun., 1969, 1, 1 which published both scientific papers and computer programs. In spite of the continued success of this journal, it has nevertheless has to be observed that few complete quantum chemical packages have been published via this mechanism, although there are exceptions. For example, the HONDO code, The general atomic and molecular electronic structure system HONDO version 7.0 was published in Computer Physics Communications in 1989. ... 

M. Dupuis, A. Marquez, and E. R. Davidson, Hondo 99.6, 1999, based on HONDO 95.3, M. Dupuis, A. Marquez, and E. R. Davidson, Quantum Chemistry Program Exchange (QCPE), Indiana University, Bloomington, IN 47405. 

Reactor studies were done in the Catalyst Laboratory at the R D Center of Phillips Petroleum Company in Bartlesville, Oklahoma. More detailed descriptions of the hydroprocessing reactor system and experimental program are given elsewhere (ref, 14,15). The catalyst is laboratory-impregnated Ni-Mo on a commercial 0.156 cm diameter alumina extrudate support provided by Ketjen. The feeds are partially hydrotreated residua from Hondo, Oriente, and Cano Limon crude oils. Asphaltenes were precipitated with a 40 to 1 ratio of n-pentane to oil. Residual oil and hydrogen are pumped upflow through a thermal zone... 

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