Error bounds for approximate rayleigh—schrödinger perturbation energies and wavefunctions

✍ Scribed by R. Ahlrichs

• Publisher: Elsevier Science
• Year: 1971
• Tongue: English
• Weight: 451 KB
• Volume: 10
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(71)80449-9

✦ Synopsis

E&WI bounds for apptoximsteIy cticulated nth order wavefunctions and energies of the Rayleigh-SchrBdLnger perturbation expansion are derived. Aa alternative to the ~y~~-~t-Sche~ variation te&nique P proposed which is designed to keep the a~rnu~~o~ of errors as small as possiile. * To be man? precise, if the exact JAI older perhu+tion funotions en are known for n <N-l, the RyUeraa variation p* ciple and the method of Prrga and Hirsdrfelder yield upper and lower balnds for CM [S! . .