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Perturbational crystal orbital theory in matrix form

✍ Scribed by Luis Rincón; Omar Quintanilla; Lissette Alarcon; Rafael Almeida

Publisher
Elsevier
Year
2011
Tongue
English
Weight
451 KB
Volume
964
Category
Article
ISSN
2210-271X

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📜 SIMILAR VOLUMES

The matrix form of the noncanonical theo
The matrix form of the noncanonical theory of molecular orbitals
✍ V. Gineityte 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 285 KB 👁 2 views

The eigenblock equation for a Fockian-or Huckel-type Hamiltonian matrix of a molecule being an alternative form of the Brillouin theorem and determining Ž . the noncanonical molecular orbitals NCMOs was generalized to the case of nonorthogonal initial basis sets. As in the Lowdin's partitioning tech

Use of noncanonical orbitals in many-bod
Use of noncanonical orbitals in many-body perturbation theory
✍ Keith McDowell 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 441 KB

## Abstract A formalism for dealing with noncanonical Hartree–Fock spin orbitals is presented within the framework of many‐body perturbation theory. A test calculation on the planar methyl radical is carried out which displays certain features of open‐shell calculations and which demonstrates the v