O(N³) scaling of two-electron integrals during molecular geometry optimization

Physics & Astronomy

• scaling 63%
• optimization 59%
• evaluation 57%
• geometry 50%
• molecular structure 38%
• electrons 38%
• Newton methods 24%
• gradients 23%
• energy 16%
• time measurement 14%
• statistics 14%
• molecules 9%
• atoms 9%
• performance 7%

Chemical Compounds

• Molecular Geometry 100%
• Energy 42%
• Molecular Structure 42%
• Modification 16%
• Time 10%
• Molecule 10%