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Calculation of Accurate and Concise Analytic Atomic Configuration Interaction Wave Functions
MA Ying, XIONG Zhuang, WANG Zhenxin
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2013, 30 (2):
296-302.
We developed a code for ab-initio variational configuration interaction calculation of electronic structure of atoms via generalised Laguerre type orbitals. By computing absolute minimum of energy with orbital effective charges as variational parameters optimal wave functions are obtained. Algorithm and program structure are presented in details. A convergence study of our CI method with NMCSCF is given for He 1s21S state. It shows that convergence of our CI method is faster than that of NMCSCF method. As an example, absolute minimum of energy and optimal wave functions of Ti in 5G states are calculated.
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