Author/Authors :
Wang، نويسنده , , Yubin and Gan، نويسنده , , Zhengting and Su، نويسنده , , Kehe and Wen، نويسنده , , Zhenyi، نويسنده ,
Abstract :
An improved externally contracted CI algorithm is presented, aimed at reducing correlation energy loss and ensuring high efficiency. Some examples are tested by the new contracted CI method and improvements to various degrees with respect to original externally contracted CI are shown. Moreover, a new definition of the `canonicalʹ order for integrals is suggested which seems to be more efficient and general for addressing integrals with two or more indices.
