Some aspects of new orthonormality-constrained orbital optimisation technique

✍ Scribed by Sankar Prasad Bhattacharyya; Debashis Mukherjee

• Publisher: Elsevier Science
• Year: 1979
• Tongue: English
• Weight: 490 KB
• Volume: 66
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(79)80328-0

✦ Synopsis

The performance of a orthonorm.dity-constrained orbrtal optlmation procedure has been inrestigated in its one-configuration limit snd compared with that of the traditionzd method of Roothxm. An inrrinsic superiority of the method is manifested ia the achierement of smooth .md stable optimisation elen in pathologicat cases %here Roothaan's method fads to converge. A simple "scalm~" :echmque. someehat akin to the 'damping" procvdure of Saunders et al. is deveioped to enhance the rafe of descent on rhc energy surface_ The posslbdiry of generating loc&sed Hartree--To& orbit& directk b> using rhe new method has &o been explored and successfuIIy impIemented_