Decomposition of an arbitrary cartesian tensor expressed in its principal axis system into two axially symmetric cartesian tensors greatly facilitates the calculation of spectral densities, the latter being the Fourier transform of correlation functions involving ( ) elements of those tensors. A str
The construction of symmetry-adapted functions in configuration interaction calculations for molecules with one principal axis of symmetry
โ Scribed by Z. Gershgorn; I. Shavitt
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 678 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used
A computational procedure for generating space-symmetry-adapted ## ลฝ . Bloch functions BF is presented. The case is discussed when BF are built from a basis of ลฝ w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and