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Coordinates, Basis sets, Fragments
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Accuracy and Efficiency
Accuracy and Efficiency
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Examples:
accuracy
Precision and Self-Consistency
SCF
Numerical Integration
Density fitting
Hartree-Fock RI scheme
MBPT scheme
Dependency (basis set, fit set)
Basis Set Superposition Error (BSSE)
Control of Program Flow
Limited execution
Skipping
Ignore checks
Technical Settings
Memory usage
Direct SCF: recalculation of data
Vector length
Tails and old gradients
Linearscaling
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