Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene

Sergey V. Levchenko, Anna I. Krylov

Результат исследований: Вклад в журналСтатьярецензирование

271 Цитирования (Scopus)

Аннотация

The advantages of the equation-of-motion (EOM) spin-flip (SF) coupled-cluster (CC) model with single and double substitutions were studied by applying to cyclobutadiene. The EOM formalism was used for treating a wide range of chemically important situations. A balanced treatment of degenerate electronic configurations present in the target low-spin wave functions was enabled. Excitation and de-excitation operators were expanded over a finite basis set.

Язык оригиналаАнглийский
Страницы (с-по)175-185
Число страниц11
ЖурналJournal of Chemical Physics
Том120
Номер выпуска1
DOI
СостояниеОпубликовано - 1 янв. 2004
Опубликовано для внешнего пользованияДа

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