MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants

Keyphrases

• Computer Program 100%
• Electronic Structure Calculations 100%
• Molecular Orbital 100%
• Direct Dynamic Calculation 100%
• Chemical Reaction Rate Constant 100%
• Tunneling 66%
• Transition State 66%
• Specific Response 66%
• Neglect of Diatomic Differential Overlap 66%
• Reaction Parameters 66%
• MOPAC 66%
• Gas Phase 33%
• Canonical Variational Transition State Theory 33%
• Chemical Reaction 33%
• Potential Energy 33%
• Reaction Pathway 33%
• Energy Gradient 33%
• Semiclassical 33%
• Diatoms 33%
• Tunneling Probability 33%
• Conventional Transition State Theory 33%
• Large Curvature 33%
• Variational 33%
• Dynamic Calculation 33%
• Dual-level 33%
• Multidimensional Tunneling 33%
• Unimolecular 33%
• Semiempirical Molecular Orbital Theory 33%
• Hessian 33%
• Minimum Energy Path 33%
• Energy Derivatives 33%
• Dividing Surface 33%
• Microcanonical 33%
• Energy Tunnel 33%
• Dynamical Method 33%
• Semi-empirical Methods 33%
• Semiclassical Approximation 33%
• Higher-order Derivatives 33%
• One-dimensional Search 33%
• Path Probability Method 33%
• Bimolecular Rate Constant 33%
• Potential Gradient 33%
• Rate Constant Calculation 33%

Chemistry

• Electronic State 100%
• Molecular Orbital 100%
• Reaction Rate Constant 100%
• Transition State 66%
• Rate Constant 66%
• Neglect of Diatomic Differential Overlap 66%
• Reaction Parameter 66%
• MNDO Calculation 66%
• Transition State Theory 33%
• Reaction Path 33%
• Ab Initio Calculation 33%
• Potential Energy 33%

Medicine and Dentistry

• Neglect 100%