Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet−Triplet Gaps in Diradicals

✍ Scribed by Shen, Jun; Fang, Tao; Li, Shuhua; Jiang, Yuansheng

• Book ID: 125932185
• Publisher: American Chemical Society
• Year: 2008
• Tongue: English
• Weight: 387 KB
• Volume: 112
• Category: Article
• ISSN: 1089-5639
• DOI: 10.1021/jp807183m