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Symmetric and symmetry-broken Hartree–Fock solutions of one-dimensional models

✍ Scribed by Chengzheng Hu; Hendrik J. Monkhorst


Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
322 KB
Volume
36
Category
Article
ISSN
0020-7608

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## Abstract Unrestricted Hartree–Fock (UHF) SCF–MO calculations on the doublet reaction surface for the addition of methylidyne (CH) to ethylene (C~2~H~4~) using the standard extrapolation techniques of the GAUSSIAN 70 program show erratic behavior. On the other hand, the potential energy surface c