Potential energy surface for single-bond breaking in alkanes: study from by block correlated coupled cluster method with the CASSCF reference function

Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

Volumn 29, Issue 12, 2008, Pages 2341-2344

  Shen, Jun ^a   Fang, Tao ^a   Li, Shu Hua ^a   Jiang, Yuan Sheng ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

Block correlated coupled cluster (BCCC) method; Bond breaking; Multireference(MR); Potential energy surface (PES)

Indexed keywords

EID: 59949093890     PISSN: 02510790     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (30)