Copyright Terms of UsePrivacy Policy

 

2.8 Accuracy and Efficiency

Precision and Self-Consistency
Numerical Integration
SCF
Density fitting
Dependency (basis set, fit set)
Basis Set Superposition Error (BSSE)
Control of Program Flow
Limited execution
Direct SCF: I/O vs. recalculation of data
Skipping
Ignore checks
Parallel Communication Timings
Technical Settings
Memory usage
Vector length
Tails and old gradients
Linearscaling
All Points
Full SCF
Full Fock
Electrostatic interactions from Fit density
Save info