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Density-Functional-Theory-for-Molecules.html
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Specification of Basis Sets for the DFT Module
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Libxc interface New in NWChem 7.2.0:
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Exchange-Correlation Functionals
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Setting up common exchange-correlation functionals
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Combined Exchange and Correlation Functionals
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Meta-GGA Functionals
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Input parameters for Range-Separated functionals
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SSB-D functional
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Semi-empirical hybrid DFT combined with perturbative MP2
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LB94 and CS00: Asymptotic correction
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Sample input file
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ITERATIONS or MAXITER: Number of SCF iterations
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CONVERGENCE: SCF Convergence Control
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CONVERGENCE DAMP Keyword
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CONVERGENCE LSHIFT Keyword
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CONVERGENCE DIIS Keyword
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CONVERGENCE FAST Keyword
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CDFT: Constrained DFT
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SMEAR: Fractional Occupation of the Molecular Orbitals
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FON: Calculations with fractional numbers of electrons
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Unrestricted
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