ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
All the second-order density matrix spin components for the spin-extended Hartree-Fock method are obtained. The coefficients in the final formulae are only ωsM, ωsM±1, ωsM±2, where ωsM are the weights of pure states of spin s in the initial unprojected determinant with spin projection M. The eigenvalue problem for the best electron density natural orbitals in the spin-extended method is formulated. All the second-order transition density matrix spin components between pure spin basis functions built of orthogonal orbitals and distinguished by different core choice are also found. This basis may be used on CI calculations.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560070303
