期刊
MOLECULAR PHYSICS
卷 105, 期 10, 页码 1335-1357出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970701332539
关键词
-
A comprehensive comparison of different quantum-chemical methods applied to calculate the N-2 ground state potential energy curve is presented. In the comparison we highlight the multireference state-specific (MRSS) coupled- cluster (CC) approach with the complete-activespace (CAS) reference and with single and double excitations from all reference determinants in the CC operator developed in our group. The method is called CASCCSD. The energy and amplitude equations for the method and the corresponding computer code have been generated using a computerized automative procedure that in the present work was extended to produce a parallel computer code. The complete CASCCSD wave function for N-2 includes some selected eight-fold excitations in the CC operator. An analysis of the wave function estimates the importance of those excitations at large internuclear separations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据