| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To enable not only calculation of a nonequilibrium structure by the theory of single reference function but also speed up of potential energy surface calculation. <P>SOLUTION: A molecular orbit of a system having a structure relatively close to a structure of a system being an object, out of structures for which the SCF calculation process converges, is calculated as an initial value of a molecular orbital of the object system, and a molecular orbital is calculated again with the calculated molecular orbital as an initial value with respect to a system whose structure is approximated to that of the object system, and these calculations are repeated, and a molecular orbital calculated from a structure relatively close to the structure of the object system is calculated as the initial value with respect to calculation of the molecular orbital of the object system. <P>COPYRIGHT: (C)2008,JPO&INPIT</p> |
