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Merge pull request #190 from anbenali/master

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Thomas Applencourt 2017-04-21 14:23:17 -05:00 committed by GitHub
commit 19b58fd31b
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plugins/Perturbation/EZFIO.cfg
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@ -21,8 +21,7 @@ default: 0.75
[correlation_energy_ratio_max] [correlation_energy_ratio_max]
type: Normalized_float type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (usefull for getting same accuracy between molecules) doc: The selection process stops at a fixed correlation ratio (usefull for getting same accuracy between molecules)
Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF) Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF) If Ratio eq 1 it will not be used. (E_HF) is not required.
If Ratio==1 it will not be used. (E_HF) is not required.
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.00 default: 1.00