Abstract: A method for executing calculation of the Hartree-Fock method in a molecular orbital method by a distributed memory parallel computing system includes the steps of: using a computer cluster made up of a plurality of computers; dividing a density matrix into multiple density submatrixes and distributing them to the individual computers and storing therein; and executing calculation processes such as two-electron integration or the like relating to density submatrixes in each computer while sequentially transferring the multiple density submatrixes between the multiple computers.

Abstract: A parallel computing method by using a parallel computer having a plurality of processors is provided, wherein when a 2-electron integration is transformed from an atomic-orbital base (rs|tu) to a molecular-orbital base (ab|cd), indexes r and s of an atomic orbital to be calculated are designated for the plurality of processors and each of the plurality of processors performs processing for all combinations of designated indexes R and S, and indexes t and u of the atomic orbital to be calculated. Subsequently, the grain sizes are equalized, many commodity processors can be connected with high performance, and the cost of a high-speed operation computer reduces. Further, the computer can obtain a large main-memory area, as a whole, through the use of inexpensive local memories.

Abstract: A molecular simulation method for dividing a molecule or a part of molecule to be simulated into a QM space and an MM apace and applying an ab initio molecular orbital method to the QM space and a method based on an empirical potential to the MM space to perform molecular simulation includes the steps of: retrieving structure data on the molecule or part of molecule to be simulated from a storage unit, and dividing the structure data into the QM space and the MM space; and replacing a part of a total energy expression in the ab initio molecular orbital method concerning the QM space with an empirical potential.

Abstract: A method for executing calculation of the Hartree-Fock method in a molecular orbital method by a distributed memory parallel computing system includes the steps of: using a computer cluster made up of a plurality of computers; dividing a density matrix into multiple density submatrixes and distributing them to the individual computers and storing therein; and executing calculation processes such as twoelectron integration or the like relating to density submatrixes in each computer while sequentially transferring the multiple density submatrixes between the multiple computers.

Abstract: A parallel computing method by using a parallel computer having a plurality of processors is provided, wherein when a 2-electron integration is transformed from an atomic-orbital base (rs|tu) to a molecular-orbital base (ab|cd), indexes r and s of an atomic orbital to be calculated are designated for the plurality of processors and each of the plurality of processors performs processing for all combinations of designated indexes R and S, and indexes t and u of the atomic orbital to be calculated. Subsequently, the grain sizes are equalized, many commodity processors can be connected with high performance, and the cost of a high-speed operation computer reduces. Further, the computer can obtain a large main-memory area, as a whole, through the use of inexpensive local memories.

Abstract: First layout information for printing-specific photograph data obtained by defining a layout of a print is combined with a recipe file, and an image conversion process is performed on the printing-specific photograph data, based on the combined recipe file. Second layout information associated with the printing-specific photograph data subjected to a CMYK conversion is created. Layout data in which the first layout information is replaced with the second layout information is used as print data. This provides the print subjected to an image correction process suitable for the photograph arranged for the layout and an individual image correction process required for each subject of a photograph, and improves processing efficiency.

Abstract: An enzyme is altered by introducing an additional hydrophobic group to enhance the hydrophobic environment in the enzyme so as to interfere with entrance of a water molecule. In this connection, the site of introduction and kind of hydrophobic group to be introduced are selected on the basis of comprehensive analysis of amino acid sequence, three-dimensional structure, reaction mechanism or the like of the target enzyme. Using this method, an amino acid residue of neopullulanase derived from Bacillus stearothermophilus was replaced by another amino acid.

Abstract: A program linkage method comprising a step for allocating an array work area used by a low-order subprogram and an area for a table used to manage said array work area in a one-dimensional array developed for the main program of a program having hierarchical structure, a step for cataloging information used to identify said array work area to said table, and a step for retrieving information cataloged in said table for identifying said array work area used by said low-order subprogram and for passing said information as a dummy argument to said low-order subprogram.

Abstract: In an epitaxial growth of a group III-V compound semiconductor crystal, there is provided a substrate on which group III element halide molecules are adsorbed. A beam of group V element hydride molecules is supplied toward the substrate for reaction of the group V element hydride and the group III element halide. The vibration energy of each of group V element hydride molecules is excited in the beam and the orientation of the group V element hydride molecules is aligned. As a result, the supplied group V atom directly combines with the group III atom.

Abstract: Epitaxial growth is carried out to form crystal such as GaAs, Si, etc. by using GaCl, SiCl.sub.2, etc. In the epitaxial growth, Cl atoms are left on the crystal growth surface. The Cl atoms are removed in the form of HCl molecules by vibrationally-excited H.sub.2 molecules.