Citation: Fei Wu CHEN, Zhi Da CHEN, Le Min LI, Zhi Pin LIU, Zhen Xuan LIANG. STUDY ON FINITE ELEMENT METHOD APPLIED TO HARTREE-FOCK-SLATER CALCULATIONS FOR LINEAR MOLECULES[J]. Chinese Chemical Letters, ;1995, 6(5): 407-410. shu

STUDY ON FINITE ELEMENT METHOD APPLIED TO HARTREE-FOCK-SLATER CALCULATIONS FOR LINEAR MOLECULES

a Department of Chemistry, Peking University, Beijing 100871;
b State Key Laboratory of Structure Chemistry, Fuzhou, Fujian 35002;
c Computational Center of Chinese Academy of Sciences, Beijing 100870

Received Date: 22 November 1994

Fund Project: the National Nature Science Foundation of China the State Key Laboratories of Structural Chemistry and of Rare Earth Materials Chemistry and Applications.The authors gratefully acknowledge the support of our research by the State Major Key Project for Basic Research

An efficient finite element method with a new type of trial function applied to Hartree-Fock-Stater calculations for molecular system is presented.The advantage of using new trial functions is that they are able to describe the cusplike behavior of molecular orbitals near location of atomic nuclei.The results calculated on the H₂⁺ and H₂ systems show that our approach is more practical and efficient than the traditional finite element method.
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