## Abstract The singlet instabilities of the RHF ground state in infinite polyenes have been studied in the framework of a semiempirical PPP Hamiltonian, accounting for long‐range Coulomb interactions until convergence of the ground‐state energy per electron value. The symmetry‐adapted RHF solution
Basis sets and restricted Hartree–Fock instabilities in thiocarbonyls
✍ Scribed by William H. Fink
- Book ID
- 104582265
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 397 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0020-7608
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📜 SIMILAR VOLUMES
## Abstract The stability of the possible ground states of an infinite linear equidistant polyene model has been discussed in the PPP approximation of the unrestricted‐Hartree–Fock (UHF) method. The emphasis has been placed upon the investigation of nonsinglet (triplet) instabilities: the spin‐dens
## Abstract For elements H to Rn (except Lanthanides), a series of auxiliary basis sets fitting exchange and also Coulomb potentials in Hartree–Fock treatments (RI‐JK‐HF) is presented. A large set of small molecules representing nearly each element in all its common oxidation states was used to ass
## Abstract The conditions for instability of solutions of Hartree–Fock and projected Hartree–Fock equations are derived in a form involving finite real symmetric matrices. These conditions are also expressed in terms of the Fock–Dirac density matrix, both at the spin–orbital and at the orbital lev