Grid-free density-functional technique with analytical energy gradients
Author:
Publisher
American Physical Society (APS)
Subject
Atomic and Molecular Physics, and Optics
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevA.52.R3397/fulltext
Reference6 articles.
1. Lcao-X? calculations of rotational energy barriers?prototypes of chemical reactions
2. Analytic Second Derivatives of the Potential Energy Surface
3. On the gaussian-type orbitals approach to local density functional theory
4. Geometry optimization of molecules within anLCGTO local-density functional approach
5. VIBRATION–ROTATION BANDS OF AMMONIA: II. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIA
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