Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? the H2CO → H2 + CO reaction

✍ Scribed by Miroslav Urban; Vladimir Kellö; Ivan Černušák; Jozef Noga; Geerd H.F. Diercksen

• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 600 KB
• Volume: 135
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)85169-2

✦ Synopsis

The reaction energy ofthe hydrogen elimination from H,CO is calculated using complete fourth-order many-body permrbation theory (MBPT) and the coupled cluster (CC) methad including up to triple excitation operators. For a number of basis sets the CC reaction energy IS closer to the experimental value than the MBPT reaction energy by about 4-4.7 W/mole. The proper choice of method and basis set for accurate predictions of reaction energies is discussed. CCSD CCSD+T( 4) CCSD+ 7-( CCSD) CCSDT-1 a -112.76009 -113.04582 -113.04466 -113.06775 -113.05539 -i 13.05320 -113.06556 -113.06522 -113.06500 -112.77556 -112