| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To highly precisely estimate storage resource quantity which becomes necessary in operating molecular orbital computation even when bielectronic integrating terms whose arithmetic results are not stored in a storage resource exist. <P>SOLUTION: A molecular shape decision part 2 decides which shape pattern of a plurality of predetermined types of shape patterns is the destination of the classification of the shape pattern of the computation object molecule of molecular orbit computation. A number of bielectronic integrating term estimation part 3 estimates the number of the bielectronic integrating terms whose arithmetic results are stored in a storage resource based on the shape pattern of the computation object molecule and the number of total atomic orbits and a cut-off value for the two electronic integrating terms. A resource quantity estimation part 4 estimates the storage resource quantity which becomes necessary in operating molecular orbital computation of a computation object molecule based on the number of bielectronic integrating terms estimated by the number of bielectronic integrating term estimation part 3. <P>COPYRIGHT: (C)2009,JPO&INPIT</p> |
