𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Direct minimization of the hartree-fock energy for alternant open shell molecules in the PPP model

✍ Scribed by Jaroslav KouteckÝ; Vlasta BonaC̆iÓ-KouteckÝ


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
328 KB
Volume
6
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Direct minimization of Hartree—Fock ener
✍ J Koutecký; V Bonačić 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 412 KB

The bond-order matrix &I the PPP model of alternant hydrocarbons is expressed in terms of.independe& parameters.and,.hence, the SCF energy itself is explicitly obtained in terms of these parameters. Direct minimization.of the ene&-y expression gives, besides those normally obtaikd, some new minima w

The eigenvalue-independent partitioning
✍ D. Sinha; S.K. Mukhopadhyay; R. Chaudhuri; D. Mukherjee 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 524 KB

Our recent open-shell coupled-cluster (CC) theory for incomplete model spaces, having valence holes and valence particles, is cast in an alternative form having computational advantages. An eigenvalue-independent partitioning technique in Fock space converts the CC equations for each m-hole, n-part