Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians

Mathematics

• Gaussian Distribution 100%
• wavefunction ψ 100%
• Nonlinear 33%
• Test Result 33%
• Oppenheimer 33%
• Molecular System 33%

Keyphrases

• Variational Parameter 33%
• Transition Structure 33%
• Variational Free Energy 33%
• Hydrogen Clusters 33%
• Structure Prediction 33%
• Analytical Gradients 33%

Chemistry

• Reaction Path 33%