Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules
β Scribed by Filippi, Claudia; Umrigar, C. J.
- Book ID
- 120429513
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 562 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.471865
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π SIMILAR VOLUMES
## Abstract Bond dissociation energies (BDEs) for some nitro or amino contained prototypical molecules in energetic materials are computed by fixedβnode diffusion quantum Monte Carlo method. The nodes are determined from a Slater determinant calculated within density functional theory at the B3LYP/
## A. Salin / Wave functions and collision matrix elements for one-electron diatomic molecules Overlay structure: Optionally overlaid No.
A. Salin / Wave functions and collision matrix elements for one-electron diatomic molecules Overlay structure: Optionally overlaid Nature of the physical problem: Determination of the norm of the wave-functions and of radial and rotational coupling No. of magnetic tapes required: none matrix element