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Multi-configurational complex molecular orbital method

✍ Scribed by Josp Hendeković

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
831 KB
Volume
41
Category
Article
ISSN
0301-0104

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📜 SIMILAR VOLUMES

Method of complex molecular orbitals
Method of complex molecular orbitals
✍ J. Hendekoviá 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 760 KB

## Abstract In the spirit of Löwdin's extended HF scheme, an SCF method for the description of the molecular ground state, based on complex molecular orbitals, is developed. As a special case the method of parity mixing in orbitals is formulated. A calculational procedure for solving derived secula

Complex molecular orbital method: Open-s
Complex molecular orbital method: Open-shell theory
✍ Josip Hendeković 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 584 KB

## Abstract A single‐determinant open‐shell formalism for complex molecular orbitals is developed. An iterative algorithm for solving the resulting secular equations is constructed. It is based on a sequence of similarity transformations and matrix triangularizations.

Pairing representation in the complex mo
Pairing representation in the complex molecular-orbital method
✍ Josip Hendekovic; Milica Pavlovic 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 360 KB

Numerical analysis revealed that the closed-shell complex molecular-orbital (CMO) wavefunctron. which describesa signifrcant part of the electron correlation in molecules, may be transformed mto a very simple pairing form. This feature of the CM0 method IS essential for developmg an efficient compl