The potential energy curves for the X1 SUM_g^+,B1 DELTA_g and B'1 SUM_g^+states of C2 have been studied by using MRCl and approximate Cl methods,and are benchmarked againstthe calculations of full configuration in...The potential energy curves for the X1 SUM_g^+,B1 DELTA_g and B'1 SUM_g^+states of C2 have been studied by using MRCl and approximate Cl methods,and are benchmarked againstthe calculations of full configuration interaction (FCl).The results obtained by MRCl method agreewith the FCl very well,and even are accurate enough to compare other approximate methods asbenchmark,when the calculations of FCI are not feasible.The approximate Cl methods mentioned in thispaper are reliable for treating chemical problems.展开更多
基金Supported by the National Natural Science Foundation of China (Grant No. 20473060)Natural Science Foundation Project of CQ CSTC (Grant No. 2006BB2367)
文摘The potential energy curves for the X1 SUM_g^+,B1 DELTA_g and B'1 SUM_g^+states of C2 have been studied by using MRCl and approximate Cl methods,and are benchmarked againstthe calculations of full configuration interaction (FCl).The results obtained by MRCl method agreewith the FCl very well,and even are accurate enough to compare other approximate methods asbenchmark,when the calculations of FCI are not feasible.The approximate Cl methods mentioned in thispaper are reliable for treating chemical problems.
