排序方式: 共有11条查询结果,搜索用时 15 毫秒
1.
2.
3.
PH^0—1+1—3离解能和电离能的精确ab initio计算 总被引:2,自引:0,他引:2
对PHn,PH^+n(n=1~3)及其一些构型反转过渡态的几何构型用MP2(full)/6-31G(d,p)解析梯度方法优化,同时在该级别上计算了分子振动频率和零点振动能,在此基础上,分别采用Gaussian-94程序中最大的预置基组6-311++G(3df,3pd)和Dunning基组aug-cc-pVTZ,在冻结苡电子相关能(FC)与非冻芯模型(full)情况下,用高级别量比化学abinito 相似文献
4.
5.
An adjustable contracted CI method 总被引:1,自引:0,他引:1
A new contracted CI scheme——adjustable contracted CI scheme——is presented and programed. The efficiency of this scheme is tested by some example calculations. The result shows that the application of the new scheme is flexible and the correlation energy loss is lower than that of the original externally contracted CI method. 相似文献
6.
A new algorithm for evaluating the coupling coefficients and the addresses of molecular integrals in configuration interaction (CI) calculations is presented, which leads to an improved CI calculation program CGUGA. The validity and efficiency of the new code are compared with other programs, such as MELD and GAUSSIAN-94. 相似文献
7.
Various configuration-based multi-reference second order perturbation approaches were investigated and a new scheme averting intruder states was suggested. The codes based on these schemes were tested by example calculations. 相似文献
8.
9.
10.