Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions

Keyphrases

• Nuclear Energy 100%
• CASPT2 100%
• Second-order Perturbation Theory 100%
• Complete Active Space 100%
• Energy Gradient 100%
• State-specific 66%
• Publicly Available 33%
• Excited States 33%
• Computer Program 33%
• Parallelizing 33%
• Perturbation Theory 33%
• Geometry Optimization 33%
• Numerical Examples 33%
• Benzophenone 33%
• Remote Memory Access 33%
• Access Protocols 33%
• One-sided Communication 33%
• General Public License 33%
• Vector Equation 33%
• CASPT2 Calculations 33%
• Gradient Programme 33%
• Copper Corroles 33%
• Vertical Shift 33%
• Local Contraction 33%

Chemistry

• k·p perturbation theory 100%
• Perturbation Theory 100%
• Nuclear Energy 100%
• Ground State 50%
• Corrole 50%
• Excited State 50%
• Complete Active Space Perturbation Theory 50%
• Benzophenone 50%

Biochemistry, Genetics and Molecular Biology

• Software 100%
• Long Term Memory 100%