Passing the one-quadrillion limit in FCl extrapolations on a personal computer

✍ Scribed by Alexander L. Wulfov

• Book ID: 103036221
• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 490 KB
• Volume: 255
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)00392-2

✦ Synopsis

An efficient algorithm for the full configuration interaction (FCI) on a personal computer is presented. Selected configuration interaction and second-order perturbation theory (PT) are combined to approach the full-Cl limit. Comparison was made to existing full-CI benchmarks. A test calculation of NH 2 symmetrical dissociation shows that the running time for finding the correlation energy with an accuracy of 0.1 kcal/mol is just 5 min on an IBM 486DX2-66 PC. As another example, the approximate full-CI calculations of the HF dimer in the (4s2pld/2slp) and the (4s3pld/2slp) basis sets have been carried out. The ground state of (HF) 2 produces 3 x l014 and 4 × l0 ]5 determinants, respectively.