Computational Chemistry

17.

Best Practices and Validation

17.1.

Computational Protocol Design

17.1.1.

Method Selection Criteria

17.1.2.

Basis Set Selection

17.1.3.

Convergence Testing

17.1.4.

Error Estimation

17.2.

Validation Strategies

17.2.1.

Comparison with Experiment

17.2.2.

Benchmark Studies

17.2.3.

Cross-Validation

17.2.4.

Uncertainty Quantification

17.3.

Reproducibility

17.3.1.

Documentation Standards

17.3.2.

Data Management

17.3.3.

Version Control

17.3.4.

Computational Notebooks

17.4.

Ethical Considerations

17.4.1.

17.4.2.

Publication Standards

17.4.3.

Computational Resources

17.4.4.

Environmental Impact

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16. High-Performance Computing

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1. Introduction to Computational Chemistry