@mat3ra/esse 2024.1.25-7 → 2024.1.26-1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/build_schemas.js +34 -4
- package/lib/js/esse/index.js +21 -3
- package/lib/js/esse/settings.js +6 -2
- package/manifest/dft_unit_functionals.yaml +252 -0
- package/manifest/functional_lookup_table.yaml +637 -0
- package/manifest/models.yaml +290 -0
- package/manifest/properties.yaml +277 -0
- package/npmignore +0 -1
- package/package.json +2 -1
- package/src/js/esse/index.js +15 -5
- package/src/js/esse/settings.js +4 -0
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@@ -0,0 +1,637 @@
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#
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# List of Exchange-Correlation (XC) functionals
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# and their components
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# --------------------
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# Rules for adding new XC functionals or components
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# 1. If XC functional slug is equal to unit functional slug,
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# add -x or -c to unit functional slug
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#
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lda:
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spw92:
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components:
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- slug: slater
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fraction: 1.0
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- slug: pw92
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fraction: 1.0
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spw92rpa:
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components:
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- slug: slater
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fraction: 1.0
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- slug: pw92rpa
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fraction: 1.0
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svwn1:
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components:
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- slug: slater
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fraction: 1.0
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- slug: vwn1
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fraction: 1.0
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svwn1rpa:
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components:
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- slug: slater
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fraction: 1.0
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- slug: vwn1rpa
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fraction: 1.0
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svwn2:
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components:
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- slug: slater
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fraction: 1.0
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- slug: vwn2
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fraction: 1.0
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svwn3:
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components:
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- slug: slater
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fraction: 1.0
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- slug: vwn3
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fraction: 1.0
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svwn4:
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components:
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- slug: slater
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fraction: 1.0
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50
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- slug: vwn4
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fraction: 1.0
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svwn5:
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components:
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- slug: slater
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fraction: 1.0
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- slug: vwn5
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fraction: 1.0
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spk09:
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components:
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- slug: slater
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fraction: 1.0
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- slug: pk09
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fraction: 1.0
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gga:
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pbe:
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components:
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- slug: pbe-x
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fraction: 1.0
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- slug: pbe-c
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fraction: 1.0
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revpbe:
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components:
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- slug: revpbe-x
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fraction: 1.0
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- slug: pbe-c
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fraction: 1.0
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pbesol:
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components:
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- slug: pbesol-x
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fraction: 1.0
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- slug: pbesol-c
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fraction: 1.0
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rpbe:
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components:
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- slug: rpbe-x
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86
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fraction: 1.0
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- slug: pbe-c
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fraction: 1.0
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pbeop:
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components:
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91
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- slug: pbe-x
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fraction: 1.0
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- slug: pbeop-c
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fraction: 1.0
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blyp:
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components:
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- slug: b88
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fraction: 1.0
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- slug: lyp
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fraction: 1.0
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bp86:
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components:
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- slug: b88
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fraction: 1.0
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- slug: p86
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fraction: 1.0
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bp86vwn:
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components:
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- slug: b88
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fraction: 1.0
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- slug: p86vwn5
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fraction: 1.0
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bpbe:
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components:
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- slug: b88
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fraction: 1.0
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- slug: pbe-c
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fraction: 1.0
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pw91:
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components:
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- slug: pw91-x
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fraction: 1.0
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- slug: pw91-c
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fraction: 1.0
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mpw91:
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components:
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- slug: mpw91
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fraction: 1.0
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- slug: pw91-c
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fraction: 1.0
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olyp:
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components:
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- slug: optx
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fraction: 1.0
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- slug: lyp
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fraction: 1.0
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sogga:
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components:
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- slug: sogga
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fraction: 1.0
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- slug: pbe-c
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fraction: 1.0
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vv10:
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components:
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- slug: rpw86
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fraction: 1.0
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- slug: pbe-c
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fraction: 1.0
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- slug: vv10
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fraction: 1.0
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rvv10:
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components:
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- slug: rpw86
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fraction: 1.0
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- slug: pbe-c
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fraction: 1.0
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- slug: rvv10
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fraction: 1.0
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mgga:
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tpss:
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components:
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- slug: tpss-x
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fraction: 1.0
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- slug: tpss-c
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fraction: 1.0
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revtpss:
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components:
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- slug: revtpss-x
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fraction: 1.0
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- slug: revtpss-c
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fraction: 1.0
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otpss:
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components:
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- slug: otpss-x
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fraction: 1.0
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- slug: otpss-c
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fraction: 1.0
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bloc:
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components:
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- slug: bloc
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fraction: 1.0
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- slug: tpssloc
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fraction: 1.0
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pkzb:
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components:
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- slug: pkzb-x
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fraction: 1.0
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- slug: pkzb-c
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fraction: 1.0
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scan:
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components:
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- slug: scan-x
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fraction: 1.0
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- slug: scan-c
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fraction: 1.0
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tm:
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components:
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- slug: tm-x
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fraction: 1.0
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- slug: tm-c
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fraction: 1.0
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###########################
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# Rung 4: Hybrid Functionals
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###########################
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hybrid:
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# -- global hybrid GGA --
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b97:
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# some exchange coefficients are not necessarily normalized
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components:
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- slug: exact-exchange
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fraction: 0.1943
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- slug: b97-x
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fraction: 1.0
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- slug: b97-c
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fraction: 1.0
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b3lyp:
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components:
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- slug: exact-exchange
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fraction: 0.20
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- slug: slater
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fraction: 0.08
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- slug: b88
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fraction: 0.72
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- slug: vwn1rpa
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fraction: 0.19
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- slug: lyp
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fraction: 0.81
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b3lyp5:
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components:
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- slug: exact-exchange
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fraction: 0.20
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- slug: slater
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fraction: 0.08
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- slug: b88
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fraction: 0.72
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- slug: vwn5
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fraction: 0.19
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- slug: lyp
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fraction: 0.81
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b3p86:
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components:
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- slug: exact-exchange
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fraction: 0.20
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- slug: slater
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fraction: 0.08
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- slug: b88
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fraction: 0.72
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- slug: vwn1rpa
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fraction: 0.19
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- slug: p86
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fraction: 0.81
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b3pw91:
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components:
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- slug: exact-exchange
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fraction: 0.20
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- slug: slater
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fraction: 0.08
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- slug: b88
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fraction: 0.72
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- slug: pw92
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fraction: 0.19
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- slug: pw91-c
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fraction: 0.81
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o3lyp:
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components:
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- slug: exact-exchange
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fraction: 0.1161
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- slug: slater
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fraction: 0.0706
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- slug: optx
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fraction: 0.8133
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- slug: vwn5
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fraction: 0.19
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- slug: lyp
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fraction: 0.81
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b1lyp:
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components:
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- slug: exact-exchange
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fraction: 0.25
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- slug: b88
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fraction: 0.75
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- slug: lyp
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fraction: 1.0
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b1pw91:
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components:
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- slug: exact-exchange
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fraction: 0.25
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- slug: b88
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fraction: 0.75
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- slug: pw91-c
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fraction: 1.0
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b5050lyp:
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components:
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- slug: exact-exchange
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fraction: 0.50
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- slug: slater
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fraction: 0.08
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- slug: b88
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fraction: 0.42
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- slug: vwn5
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fraction: 0.19
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- slug: lyp
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fraction: 0.81
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bhhlyp:
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components:
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- slug: exact-exchange
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fraction: 0.5
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- slug: b88
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fraction: 0.5
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- slug: lyp
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fraction: 1.0
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hflyp:
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components:
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- slug: exact-exchange
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fraction: 1.0
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- slug: lyp
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fraction: 1.0
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pbe0:
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components:
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- slug: exact-exchange
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fraction: 0.25
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- slug: pbe-x
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fraction: 0.75
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- slug: pbe-c
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325
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fraction: 1.0
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revpbe0:
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components:
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- slug: exact-exchange
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329
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fraction: 0.25
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- slug: revpbe-x
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fraction: 0.75
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- slug: pbe-c
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fraction: 1.0
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pbe50:
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components:
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336
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- slug: exact-exchange
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fraction: 0.5
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- slug: pbe-x
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fraction: 0.5
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- slug: pbe-c
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341
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fraction: 1.0
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mpw1k:
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343
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components:
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344
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- slug: exact-exchange
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345
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fraction: 0.428
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346
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- slug: mpw91
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347
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+
fraction: 0.572
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348
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- slug: pw91-c
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349
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fraction: 1.0
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350
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mpw1lyp:
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351
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components:
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352
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- slug: exact-exchange
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353
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fraction: 0.25
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- slug: mpw91
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355
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fraction: 0.75
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356
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- slug: lyp
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357
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fraction: 1.0
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358
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mpw1pbe:
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components:
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360
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- slug: exact-exchange
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361
|
+
fraction: 0.25
|
|
362
|
+
- slug: mpw91
|
|
363
|
+
fraction: 0.75
|
|
364
|
+
- slug: pbe-c
|
|
365
|
+
fraction: 1.0
|
|
366
|
+
mpw1pw91:
|
|
367
|
+
components:
|
|
368
|
+
- slug: exact-exchange
|
|
369
|
+
fraction: 0.25
|
|
370
|
+
- slug: mpw91
|
|
371
|
+
fraction: 0.75
|
|
372
|
+
- slug: pw91-c
|
|
373
|
+
fraction: 1.0
|
|
374
|
+
# -- global hybrid meta-GGA --
|
|
375
|
+
tpssh:
|
|
376
|
+
components:
|
|
377
|
+
- slug: exact-exchange
|
|
378
|
+
fraction: 0.1
|
|
379
|
+
- slug: tpss-x
|
|
380
|
+
fraction: 0.9
|
|
381
|
+
- slug: tpss-c
|
|
382
|
+
fraction: 1.0
|
|
383
|
+
tpss0:
|
|
384
|
+
components:
|
|
385
|
+
- slug: exact-exchange
|
|
386
|
+
fraction: 0.25
|
|
387
|
+
- slug: tpss-x
|
|
388
|
+
fraction: 0.75
|
|
389
|
+
- slug: tpss-c
|
|
390
|
+
fraction: 1.0
|
|
391
|
+
revtpssh:
|
|
392
|
+
components:
|
|
393
|
+
- slug: exact-exchange
|
|
394
|
+
fraction: 0.1
|
|
395
|
+
- slug: revtpss-x
|
|
396
|
+
fraction: 0.9
|
|
397
|
+
- slug: revtpss-c
|
|
398
|
+
fraction: 1.0
|
|
399
|
+
b1b95:
|
|
400
|
+
components:
|
|
401
|
+
- slug: exact-exchange
|
|
402
|
+
fraction: 0.28
|
|
403
|
+
- slug: b88
|
|
404
|
+
fraction: 0.72
|
|
405
|
+
- slug: b95
|
|
406
|
+
fraction: 1.00
|
|
407
|
+
b3tlap:
|
|
408
|
+
components:
|
|
409
|
+
- slug: exact-exchange
|
|
410
|
+
fraction: 0.1713
|
|
411
|
+
- slug: slater
|
|
412
|
+
fraction: 0.0966
|
|
413
|
+
- slug: b88
|
|
414
|
+
fraction: 0.726
|
|
415
|
+
# doesn't add up to 1 ?!
|
|
416
|
+
# also like this in Q-Chem
|
|
417
|
+
- slug: pk06
|
|
418
|
+
fraction: 1.0
|
|
419
|
+
bb1k:
|
|
420
|
+
components:
|
|
421
|
+
- slug: exact-exchange
|
|
422
|
+
fraction: 0.42
|
|
423
|
+
- slug: b88
|
|
424
|
+
fraction: 0.58
|
|
425
|
+
- slug: b95
|
|
426
|
+
fraction: 1.0
|
|
427
|
+
mpw1b95:
|
|
428
|
+
components:
|
|
429
|
+
- slug: exact-exchange
|
|
430
|
+
fraction: 0.31
|
|
431
|
+
- slug: mpw91
|
|
432
|
+
fraction: 0.69
|
|
433
|
+
- slug: b95
|
|
434
|
+
fraction: 1.0
|
|
435
|
+
mpwb1k:
|
|
436
|
+
components:
|
|
437
|
+
- slug: exact-exchange
|
|
438
|
+
fraction: 0.44
|
|
439
|
+
- slug: mpw91
|
|
440
|
+
fraction: 0.56
|
|
441
|
+
- slug: b95
|
|
442
|
+
fraction: 1.0
|
|
443
|
+
scan0:
|
|
444
|
+
components:
|
|
445
|
+
- slug: exact-exchange
|
|
446
|
+
fraction: 0.25
|
|
447
|
+
- slug: scan-x
|
|
448
|
+
fraction: 0.75
|
|
449
|
+
- slug: scan-c
|
|
450
|
+
fraction: 1.0
|
|
451
|
+
# -------------------------------
|
|
452
|
+
# range-separated hybrid GGA
|
|
453
|
+
# -------------------------------
|
|
454
|
+
camb3lyp:
|
|
455
|
+
attenuation: 0.33
|
|
456
|
+
components:
|
|
457
|
+
- slug: exact-exchange
|
|
458
|
+
range: short-range
|
|
459
|
+
fraction: 0.19
|
|
460
|
+
- slug: exact-exchange
|
|
461
|
+
range: long-range
|
|
462
|
+
fraction: 0.65
|
|
463
|
+
- slug: b88
|
|
464
|
+
range: short-range
|
|
465
|
+
fraction: 0.81
|
|
466
|
+
- slug: b88
|
|
467
|
+
range: long-range
|
|
468
|
+
fraction: 0.35
|
|
469
|
+
- slug: vwn5
|
|
470
|
+
fraction: 0.19
|
|
471
|
+
- slug: lyp
|
|
472
|
+
fraction: 0.81
|
|
473
|
+
lc-blyp:
|
|
474
|
+
attenuation: 0.33
|
|
475
|
+
components:
|
|
476
|
+
- slug: exact-exchange
|
|
477
|
+
range: short-range
|
|
478
|
+
fraction: 0.0
|
|
479
|
+
- slug: exact-exchange
|
|
480
|
+
range: long-range
|
|
481
|
+
fraction: 1.0
|
|
482
|
+
- slug: b88
|
|
483
|
+
range: short-range
|
|
484
|
+
fraction: 1.0
|
|
485
|
+
- slug: b88
|
|
486
|
+
range: long-range
|
|
487
|
+
fraction: 0.0
|
|
488
|
+
- slug: lyp
|
|
489
|
+
fraction: 1.0
|
|
490
|
+
lc-wpbe08:
|
|
491
|
+
attenuation: 0.45
|
|
492
|
+
components:
|
|
493
|
+
- slug: exact-exchange
|
|
494
|
+
range: short-range
|
|
495
|
+
fraction: 0.0
|
|
496
|
+
- slug: exact-exchange
|
|
497
|
+
range: long-range
|
|
498
|
+
fraction: 1.0
|
|
499
|
+
- slug: wpbe-x
|
|
500
|
+
range: short-range
|
|
501
|
+
fraction: 1.0
|
|
502
|
+
- slug: wpbe-x
|
|
503
|
+
range: long-range
|
|
504
|
+
fraction: 0.0
|
|
505
|
+
- slug: pbe-c
|
|
506
|
+
fraction: 1.0
|
|
507
|
+
lrc-wpbe:
|
|
508
|
+
attenuation: 0.3
|
|
509
|
+
components:
|
|
510
|
+
- slug: exact-exchange
|
|
511
|
+
range: short-range
|
|
512
|
+
fraction: 0.0
|
|
513
|
+
- slug: exact-exchange
|
|
514
|
+
range: long-range
|
|
515
|
+
fraction: 1.0
|
|
516
|
+
- slug: wpbe-x
|
|
517
|
+
range: short-range
|
|
518
|
+
fraction: 1.0
|
|
519
|
+
- slug: wpbe-x
|
|
520
|
+
range: long-range
|
|
521
|
+
fraction: 0.0
|
|
522
|
+
- slug: pbe-c
|
|
523
|
+
fraction: 1.0
|
|
524
|
+
lrc-wpbeh:
|
|
525
|
+
attenuation: 0.2
|
|
526
|
+
components:
|
|
527
|
+
- slug: exact-exchange
|
|
528
|
+
range: short-range
|
|
529
|
+
fraction: 0.2
|
|
530
|
+
- slug: exact-exchange
|
|
531
|
+
range: long-range
|
|
532
|
+
fraction: 1.0
|
|
533
|
+
- slug: wpbe-x
|
|
534
|
+
range: short-range
|
|
535
|
+
fraction: 0.8
|
|
536
|
+
- slug: wpbe-x
|
|
537
|
+
range: long-range
|
|
538
|
+
fraction: 0.0
|
|
539
|
+
- slug: pbe-c
|
|
540
|
+
fraction: 1.0
|
|
541
|
+
lrc-bop:
|
|
542
|
+
attenuation: 0.47
|
|
543
|
+
components:
|
|
544
|
+
- slug: exact-exchange
|
|
545
|
+
range: short-range
|
|
546
|
+
fraction: 0.0
|
|
547
|
+
- slug: exact-exchange
|
|
548
|
+
range: long-range
|
|
549
|
+
fraction: 1.0
|
|
550
|
+
- slug: mub88
|
|
551
|
+
range: short-range
|
|
552
|
+
fraction: 1.0
|
|
553
|
+
- slug: mub88
|
|
554
|
+
range: long-range
|
|
555
|
+
fraction: 0.0
|
|
556
|
+
- slug: bop-c
|
|
557
|
+
fraction: 1.0
|
|
558
|
+
wb97:
|
|
559
|
+
attenuation: 0.4
|
|
560
|
+
components:
|
|
561
|
+
- slug: exact-exchange
|
|
562
|
+
range: short-range
|
|
563
|
+
fraction: 0.0
|
|
564
|
+
- slug: exact-exchange
|
|
565
|
+
range: long-range
|
|
566
|
+
fraction: 1.0
|
|
567
|
+
- slug: srb97
|
|
568
|
+
range: short-range
|
|
569
|
+
fraction: 1.0
|
|
570
|
+
- slug: srb97
|
|
571
|
+
range: long-range
|
|
572
|
+
fraction: 0.0
|
|
573
|
+
- slug: b97-c
|
|
574
|
+
fraction: 1.0
|
|
575
|
+
hse06:
|
|
576
|
+
# verify if this is correct!
|
|
577
|
+
attenuation: 0.11
|
|
578
|
+
components:
|
|
579
|
+
- slug: exact-exchange
|
|
580
|
+
range: short-range
|
|
581
|
+
fraction: 0.25
|
|
582
|
+
- slug: exact-exchange
|
|
583
|
+
range: long-range
|
|
584
|
+
fraction: 0.0
|
|
585
|
+
- slug: wpbe-x
|
|
586
|
+
range: short-range
|
|
587
|
+
fraction: -0.25
|
|
588
|
+
- slug: wpbe-x
|
|
589
|
+
range: long-range
|
|
590
|
+
fraction: 0.0
|
|
591
|
+
- slug: pbe-x
|
|
592
|
+
fraction: 1.0
|
|
593
|
+
- slug: pbe-c
|
|
594
|
+
fraction: 1.0
|
|
595
|
+
# -------------------------------
|
|
596
|
+
# range-separated hybrid meta-GGA
|
|
597
|
+
# -------------------------------
|
|
598
|
+
|
|
599
|
+
|
|
600
|
+
|
|
601
|
+
|
|
602
|
+
doubleHybrid:
|
|
603
|
+
# -- double (global) hybrid GGA --
|
|
604
|
+
b2plyp:
|
|
605
|
+
components:
|
|
606
|
+
- slug: exact-exchange
|
|
607
|
+
fraction: 0.53
|
|
608
|
+
- slug: b88
|
|
609
|
+
fraction: 0.47
|
|
610
|
+
- slug: lyp
|
|
611
|
+
fraction: 0.73
|
|
612
|
+
- slug: mp2
|
|
613
|
+
subtype: all-spin
|
|
614
|
+
fraction: 0.27
|
|
615
|
+
# dsdpbep86d3:
|
|
616
|
+
# components:
|
|
617
|
+
# - slug: exact-exchange
|
|
618
|
+
# fraction: 0.69
|
|
619
|
+
# - slug: pbe-c
|
|
620
|
+
# fraction: 0.31
|
|
621
|
+
# - slug: p86
|
|
622
|
+
# fraction: 0.44
|
|
623
|
+
# - slug: mp2
|
|
624
|
+
# subtype: same-spin
|
|
625
|
+
# fraction: 0.22
|
|
626
|
+
# - slug: mp2
|
|
627
|
+
# subtype: opposite-spin
|
|
628
|
+
# fraction: 0.52
|
|
629
|
+
# - slug: d3bj
|
|
630
|
+
# subtype:
|
|
631
|
+
# fraction: 1.0
|
|
632
|
+
# dispersionCorrection:
|
|
633
|
+
# - slug: d3bj
|
|
634
|
+
# type: local
|
|
635
|
+
# nonLocalCorrelation:
|
|
636
|
+
# - slug: vv10
|
|
637
|
+
|