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| Title
| - Nodeless Valence (Pseudo)spinors
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| Abstract
| - Atomic calculations using small-core relativistic effective core potentials (RECPs) explicitly treating outercore electrons are used to define two-component nodeless valence spinors (NVSs) and nodeless valencepseudospinors (NVPSs). Errors attributable to nonlocal electron repulsion interactions that arise from large-core RECPs are shown to result from the inherent arbitrariness in the choice of match points and numberof derivatives that define shape-consistent pseudospinors, as well as the positions of radial nodes that residein the outer core regions of atoms. Self-consistent field calculations in ωω-coupling for InH and InCl usingRECPs derived from NVSs and NVPSs are reported. Increased bond distances relative to those calculatedusing very-large-core RECPs for In agree with those due to frozen 4d3/2 and 4d5/2 spinors and a small-coreRECP. Results for AmCl+2 also reveal that the shortening in the bond length is recovered when the very-large-core RECP is derived using nodeless valence (pseudo)spinors.
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