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&XC_FUNCTIONAL {Keyword} |
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Shortcut for the most common functional combinations.
[Edit on GitHub]
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This keyword cannot be repeated
and it expects
precisely one keyword.
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Default value:
NO_SHORTCUT |
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List of valid keywords:
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B3LYP
- B3LYP
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BEEFVDW
- BEEFVDW
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BLYP
- BLYP
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BP
- BP
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HCTH120
- HCTH120
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LDA
- Alias for PADE
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NONE
- NONE
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NO_SHORTCUT
- NO_SHORTCUT
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OLYP
- OLYP
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PADE
- PADE
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PBE
- PBE (see note in section XC/XC_FUNCTIONAL/PBE)
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PBE0
- PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)
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TPSS
- TPSS (not available with LSD, use LIBXC version instead)
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