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Searching critical points of fitted potential energy surfaces

✍ Scribed by Jaime Fernández Rico; Alfredo Aguado; Miguel Paniagua

Book ID
114142044
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
503 KB
Volume
371
Category
Article
ISSN
0166-1280

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using the restricted Hartree᎐Fock RHF method and the STO-3G basis set. Forty-nine minima and saddle points of different indices were found. At least seven stationary points representing bonded structures were detected in addition to those located using another search algorithm on the same level of t