Towards a full CCSDT model for electron correlation. CCSDT-n models

✍ Scribed by Jozef Noga; Rodney J. Bartlett; Miroslav Urban

• Book ID: 103024080
• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 555 KB
• Volume: 134
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)87107-5

✦ Synopsis

The first numerical results using two extended coupled cluster models that include triple excitations, CCSDT-2 and CCSDT3, are reported and compared to full CI for several systems. These methods are shown to be superior to CCSDT-I when the reference function is poor, such as in bond breaking cases. The errors compared to full CI vary from 0.1 to 1.2 kcal/mol.