Nonrelativistic protocol for calculating the 1J(195Pt-15N) coupling constant in Pt(II)-complexes using all-electron Gaussian basis-set
Janaina Oliveira Carvalho, Diego Paschoal, Célia Fonseca Guerra, Hélio F. Dos Santos
Topics & Concepts
Basis setCoupling constantBasis (linear algebra)GaussianChemistryCoupling (piping)Work (physics)Constant (computer programming)Set (abstract data type)ElectronComputational chemistryPhysical chemistryPhysicsThermodynamicsQuantum mechanicsMaterials scienceMathematicsDensity functional theoryComputer scienceProgramming languageMetallurgyGeometryLanthanide and Transition Metal ComplexesElectron Spin Resonance StudiesAdvanced Chemical Physics Studies