A two-component variant of the Douglas-Kroll relativistic linear combination of Gaussian-type orbitals density-functional method: Spin-orbit effects in atoms and diatomics

Keyphrases

• Linear Combination 100%
• Two-component 100%
• Spin-orbit Effects 100%
• Density Functional Method 100%
• Gaussian-type Orbitals 100%
• Binding Energy 50%
• Bond Length 50%
• Scalar 50%
• Local Density 50%
• Spin-orbit Coupling 50%
• Vibrational Frequencies 50%
• Frequency Energy 50%
• Fitting Function 50%
• Exchange-correlation Functionals 50%
• Density Functional 50%
• Relativistic Approach 50%
• Two-component Method 50%

Chemistry

• Gaussian Type Orbital 100%
• Density Functional Theory 100%
• Bond Length 50%
• Vibrational Frequency 50%
• Local-Density Approximation 50%
• Binding Energy 50%