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Chapter 6
Hartree–Fock and DFT Calculations for Molecular Systems
Prerequisites
How to Perform a Calculation
6.1
Background Theory
6.2
Exchange-Correlation Functionals Available
6.2.1
Exchange-Correlation Functionals from XCFun library
Notes about DFT-D3, gCP and functionals using those corrections
6.3
Restricted Open-Shell Hartree–Fock
6.3.1
Brief Description
6.3.2
One Open Shell
6.3.3
More Than One Open Shell
6.3.4
Miscellaneous
6.4
Relativistic effects
6.4.1
One- and two-component relativistic methods
6.4.2
How to use
6.5
Dispersion Correction for DFT Calculations
Density-based dispersion corrections of non-local vdW-DF type
6.6
Energy Decomposition Analysis (EDA)
6.6.1
How to perform
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