MC SCF gradient optimization of the H2CO→H2 + CO transition structure

✍ Scribed by H.Bernhard Schlegel; Michael A. Robb

• Publisher: Elsevier Science
• Year: 1982
• Tongue: English
• Weight: 264 KB
• Volume: 93
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(82)85052-5

✦ Synopsis

A compacl algonlhm LS prcscntcd lo oblam the two4cctron mlegral dcrwatwe contrlbullon to MCSCT gradumts that avoads the story= of tllc integral dcnvatwcs or Lhc bnck-tmsformcd ~wa~lcctran dcm,ly matn. The WC SCI-gndwnts are apphed to the opllmlzahon of the HlCO -Hz + CO transItIon structure at the 6-3 IC* basls<ct level using a complete Cl m a kawclccrron, Cour-orbital valcncc space. * Fellow of the Alfred P. Slam Foundation, 1981-83.