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Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6

✍ Scribed by B. Levy

Book ID
103013099
Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
382 KB
Volume
18
Category
Article
ISSN
0009-2614

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✦ Synopsis

Tine results of scvcral hlC SCF calculations on CH 4, CzH4 and CzHe with minimum bases of Slater type AO's are reported. The computin,o method is a quadrstically convergent process. Better final energies are obtained if localized MO's xc used.

* These results were presented by the author at the meeting on electron correlation held at Ischia (October, 1970). More details about the results as well as the computational method may be found in ref.

[ 11. Ecrlier MC SCF computations arc quoted in ref.

[ 21.

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