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. T...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.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 29773035)
文摘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.
