Acta Phys. -Chim. Sin. ›› 1989, Vol. 5 ›› Issue (04): 420-426.doi: 10.3866/PKU.WHXB19890409
• ARTICLE •
Guo Chunxiao*; Gao Zhiming
In this paper restricted open shell CNDO/2 (RHF) method was developed to calculate open shell molecular. Program has been performed on IBM-PC/XT microcomputer. Some small open shells molecular and transition metal compounds have been investigated. Obtained total energies, charges, bond orders and binding energies of small molecule are in good agreement with that obtained using CNDO/2 (UHF) method. The RHF energy level profile obtained is clearer than that, by UHF scheme, and former provides a better wavefunction for calculating density of electron dipole transition, magnetic hyperfine coupling constant and unitary group CI.
Guo Chunxiao*; Gao Zhiming. RESTRICTED SCF CNDO/2 METHOD[J].Acta Phys. -Chim. Sin., 1989, 5(04): 420-426.
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