Counting nodal surfaces in molecular orbitals: Elimination of artificial nodesNodal surfaceArtificial nodeMolecular orbitalBasis setGaussian-type functionThe nodal surfaces of a molecular orbital (MO) provide significant information about electronic structure. For example, antibonding can be identified by the...
Ab initio molecular simulations with numeric atom-centered orbitals Comput. Phys. Comm. (2009) FattebertJ.L. Accelerated block preconditioned gradient method for large scale wave functions calculations in density functional theory J. Comput. Phys. ...
EFFICIENT PAIRWISE RANGING TO NODES IN A LARGE CLU 优质文献 相似文献Organic and Organometallic Molecular Magnetic Materials—Designer Magnets (intramolecular spin coupling through orthogonal orbitals in the same spatial region within a molecule/ion, intermolecular spin coupling through pairwise ... JS Mil...
Symmetry simplifications are introduced in configuration interaction (CI) by reducing the number of symmetry-allowed space types if there is degeneracy in some of the molecular orbitals by constructing the unique space types. A new symmetry group which we call the configuration symmetry group is ...
Separating C2H2 from C2H4 and CO2 is extremely difficult due to the similarities between these gas molecules in terms of their shapes, molecular sizes, kinetic diameters, and other physical characteristics (Table S1) [7]. Current separation procedures, such as organic solvent extraction and catalytic...
Hydrogen molecular ionIn Hartree-Fock calculations for atoms and molecules, multicenter-expansion methods are commonly used, especially those based on linear combinations of atomic orbitals (LCAO) using Gaussian-type orbitals (GTOs) or Slater-type orbitals (STOs). Artificial nodes, which are not ...