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本文首次提出了一种直接求闭壳层体系密度矩阵的方法——密度矩阵旋转法(P Matrix Rotaon Method).PMR法的特点是不必象自洽场法(SCF)那样解-HFR方程,也不必象分子轨道酉变换法(UTMO)那样考虑分子轨道系数,而是绕过波函数直接求体系的密度矩阵,进而从密度矩阵求出体系的所有性质.PMR法能够保证求解过程收敛,克服了传统的HFR-SCF法不能保证收敛的根本缺点.此外,PMR法的计算比SCF法和UTMO法更简便.在CNDO/2近似下,比较了PMR,UTMO和SCF三种方法的计算结果,表明PMR法较优越.
This paper, for the first time, presents a new method called Density Matrix Rotation (P Matrix Rotaon Method), which directly solves the density matrix of closed shell systems. The PMR method does not need to solve the -HFR equation like the self-consistent field method Instead of considering the molecular orbital coefficients like the molecular orbital unitary transformation (UTMO), instead of directly determining the density matrix of the system by bypassing the wave function, all the properties of the system are obtained from the density matrix. The PMR method can ensure that the solution process converges and overcomes The traditional HFR-SCF method can not guarantee the fundamental shortcoming of convergence. In addition, the PMR method is more convenient than the SCF method and the UTMO method. Comparing the calculation results of the three methods of PMR, UTMO and SCF under the CNDO / 2 approximation PMR method is superior.