Title : Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation.

Pub. Date : 2019 Oct 2

PMID : 31536092






1 Functional Relationships(s)
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1 Configuration interaction applications to single bond dissociations of water and glycine, and multiple bond dissociations of ethylene and oxygen produce dissociation energy curves in close agreement with CI calculations based on canonical SCF orbitals for the entire range of internuclear distances. ethylene KIT ligand Homo sapiens